(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 836743
• 分子式: C34H34ClN3O4
• 平均质量: 584.10446
• 单一同位素质量: 583.22378426
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C34H34ClN3O4/c35-27-8-4-7-26(16-27)21-38-22-28(37-20-25-6-5-11-30(17-25)42-29-9-2-1-3-10-29)19-31(38)34(39)36-15-14-24-12-13-32-33(18-24)41-23-40-32/h1-13,16-18,28,31,37H,14-15,19-23H2,(H,36,39)/t28-,31+/m1/s1
• InChIKey: NMPBYYFDMYXIMH-MVSFAKPFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.514649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9757423
• LogD (pH = 7.4): 4.39475
• Log P: 6.0702868
• 摩尔折射率: 163.2332 cm^3
• 极化性: 64.27028 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 7.21
• LOG S: -5.97
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 11