![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 641.75 | - |
| Kookpunt (foarsein) | 768,7±60,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,237±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 14,50±0,40 | Meast soere Temp: 25 °C |
Canonical 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
InChI
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+/m0/s1
InChI Key
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Oare nammen foar dizze stof
1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,00 x 106 | pH 10; Temp: 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; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 8.29 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4,7 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 x 10-6 g/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 7,3 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,3 x 10-9 mol/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 641.75 | ||
| pKa | 14,50±0,40 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -3,24±0,60 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 7,42 x 10-25 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,237±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 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 draaibare obligaasjes | 12 | (1) ACD | |
| H Aksepteurs | 7 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor / Akseptor Sum | 8 | (1) ACD | |
| logP | 8.289±0.729 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 641.75 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 77,5 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 768,7±60,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 117,42±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 418,7±32,9 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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