![C41H39NO6 1-Pyrrolidinekarboksylsoer, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-, 9H-fluoreen-9-ylmetylester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinekarboksylsoer, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-, 9H-fluoreen-9-ylmetylester, (2S,4R)- (9 CI, ACI) Ofbylding mei de útlis](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinekarboksylsoer, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-, 9H-fluoreen-9-ylmetylester, (2S,4R)- (9 CI, ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 641,75 | - |
| Siedpunt (foarsein) | 768,7±60,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,237 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 14.50±0.40 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
Isomere SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
YnChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-/32+/m
InChI-kaai
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Oare nammen foar dizze stof
1-Pyrrolidinekarboksylsoer, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-, 9H-fluoreen-9-ylmetylester, (2S-trans)- (ZCI); 9H-Fluoreen-9-ylmetyl (2S,4R)-2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-4-hydroksy-1-pyrrolidinekarboksylaat (ACI)
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | 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 | 7,70 x 105 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 8.29 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 8.29 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 4,7 x 10-6 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-6 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 7,3 x 10-9 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 641,75 | ||
| pKa | 14.50±0.40 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | Meast basistemperatuer: 25 °C | (1) ACD |
| Dampdruk | 7,42 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 | 1,237 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 518,4±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 | 12 | (1) ACD | |
| H-akseptors | 7 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 8 | (1) ACD | |
| logP | 8.289±0.729 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 641,75 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 77.5 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 768,7±60,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 117,42 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 418,7±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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