![C38H49NO7 1- Pyrrolidinedodekaansoer, 2- [[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-λ-okso-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Pyrrolidinedodekaansoer, 2- [[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-λ-okso-, (2S,4R)- (ACI) Ofbylding mei útsûndering](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Pyrrolidinedodekaansoer, 2- [[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-λ-okso-, (2S,4R)- (ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 631.80 | - |
| Siedpunt (foarsein) | 779,4±60,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,154 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 4,78±0,10 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C(O)CCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
Isomere SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3=CC=C(OC)C=C3)C4=CC=CC=C4
YnChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-1 1-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32- 33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
InChI-kaai
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Oare namme foar dizze stof
(2S,4R)-2-[[Bis(4-metoksyfenyl)fenylmetoksyf]metyl]-4-hydroksy-λ-okso-1-pyrrolidinedodekaansoer (ACI)
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 2,46 x 105 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2,46 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2,42 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.11 x 105 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 92400 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 14000 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1510 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 192 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 58.6 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 45.3 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 2,52 x 105 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,51 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,47 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 14300 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1550 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 196 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 59.9 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 46.3 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 7.40 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 7.39 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 6.97 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 3.77 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 7.397±0.598 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 1,3 x 10-4 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-4 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-4 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-4 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,5 x 10-4 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,5 x 10-4 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,3 x 10-3 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,021 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,17 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,55 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,69 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-3 g/L | Unbufferd wetter pH 5.73; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 2,1 x 10-7 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,1 x 10-7 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,1 x 10-7 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,1 x 10-7 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,4 x 10-7 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,5 x 10-7 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,6 x 10-6 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,4 x 10-5 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,7 x 10-4 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 8,7 x 10-4 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,1 x 10-3 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,1 x 10-6 mol/L | Unbufferd wetter pH 5.73; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 631.80 | ||
| pKa | 4,78±0,10 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -2.31±0.60 | Meast basistemperatuer: 25 °C | (1) ACD |
| Dampdruk | 1,42 x 10-25 Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,154 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 547,3±3,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 20 | (1) ACD | |
| H-akseptors | 8 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor/Akseptor Som | 10 | (1) ACD | |
| logP | 7.397±0.598 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 631.80 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 106 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 779,4±60,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 118,97 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 425,2±32,9 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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![C21H21N3O6 Tymidine, α-[(1-naftalenylmethyl)amino]-α-okso- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C50H60N5O10P Cytidine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′-O- (2-metoksytyl)-5-metyl-, 3′ – [2-cyanoetyl N,N-bis(1-metyletyl) fosforamidyt] (ACI)](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine-300x300.png)
