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

• ChemBase编号: 615853
• 分子式: C34H34ClN3O3
• 平均质量: 568.10506
• 单一同位素质量: 567.22886964
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C34H34ClN3O3/c35-29-8-4-5-26(17-29)21-38-22-30(37-20-25-9-12-28(13-10-25)27-6-2-1-3-7-27)19-31(38)34(39)36-16-15-24-11-14-32-33(18-24)41-23-40-32/h1-14,17-18,30-31,37H,15-16,19-23H2,(H,36,39)/t30-,31-/m0/s1
• InChIKey: OEEWEXOWMKLEQG-CONSDPRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.084224
• LogD (pH = 7.4): 4.4159665
• Log P: 6.217225
• 摩尔折射率: 162.1286 cm^3
• 极化性: 64.91561 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 7.0
• LOG S: -6.3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10