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C41H39NO6 I-Pyrrolidinecarboxylic Acidum, II - [[bis (IV-methoxyphen) Phenylm IV Ethoxy] Methylen, -4-Hydroxy-, (2s, 4R) - (IX CI, ACI)
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 641,75 | - |
| Ferveret (praedicta) | 768.7 ± 60.0 ° C | Press: DCCLX Torr |
| Density (praedicta) | 1.237 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr |
| Pka (praedicta) | 14.50 ± 0.40 | Most Acidic Temp: XXV ° 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
Isomeric 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) XLI (28-10-4-3-5-11-28,30-18-22-34 (46-2) 23-19-30) 48-26-31-24-32 (XLIII) 25-42 (XXXI) XLIII ( XLIV) 47-27-39-37-14-8-6-12-35 (XXXVII) 36-13-7-9-15-38 (XXXVI) XXXIX / H3-23,31-32,39,43H, 24-27H2,1-2H3 / T31-, XXXII + / M0 / S1
Key Inchi
Qpxskgjqebdwes, ajqtzopsa, n
II aliis nominibus hanc substantiam
I-Pyrrolidinecarboxylic Acidum, II - [[bis (IV-methoxyphen) phenylmethoxy] Methyl] -4-hydroxy-, 9h-fluoren-IX-ylmethyl, 9h-fluoren-IX-ylmethyl, 9h-fluoren-IX-ylmethyl, (2s-trans) - (zci); 9H-fluoren-IX-ylmethyl (2s, 4r) -2 - [[bis (IV-methoxyphen) phenylmethoxy] methrolidinecarboxylate -4 I (aci)
| Proprietatibus praesto |
| Biological |
| Proiectus |
| Densitas |
| Lipinski |
| Structuram related |
| Scelerum |
Biological
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | 1.00 X CVI | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Proiectus
| Res | Valor | Conditio | Fons |
| Koc | 7.70 X CV | PH I; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH II; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH III; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH IV; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH V; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | Ph VI; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH VII; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH VIII; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH IX; Temp: XXV ° C | (I) ACD |
| Koc | 7.70 X CV | PH X; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| logd | 8,29 | PH I; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH II; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 8,29 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 8,289 ± 0.729 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | X 4.7 10-6 G / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.7 10-6 G / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 7.3 x 10-9 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | PH X; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.3 x 10-9 Mol / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Pondus | 641,75 | ||
| PKA | 14.50 ± 0.40 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | -3.24 ± 0.60 | Maxime basic temp: XXV ° | (I) ACD |
| Vapor | 7.42 X 10-25 Torr | Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densitas
| Res | Valor | Conditio | Fons |
| Densitas | 1.237 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
| Molaris volumine | 518.4 ± 3.0 CM3 / mol | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 12 | (I) ACD | |
| H acceptors | 7 | (I) ACD | |
| H donos | 1 | (I) ACD | |
| H donator / Acceptor Sum | 8 | (I) ACD | |
| logp | 8,289 ± 0.729 | Temp: XXV ° C | (I) ACD |
| Pondus | 641,75 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Structuram related
| Res | Valor | Conditio | Fons |
| Polar superficies regio | 77.5 A2 | (I) ACD | |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Scelerum
| Res | Valor | Conditio | Fons |
| PRAETERITUS | 768.7 ± 60.0 ° C | Press: DCCLX Torr | (I) ACD |
| Enthalpy vaporation | 117,42 ± 3.0 KJ / mol | Press: DCCLX Torr | (I) ACD |
| Flash Point | 418,7 ± 32.9 ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
1h NMR
13c NMR
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