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

• ChemBase编号: 859297
• 分子式: C34H35N3O3
• 平均质量: 533.66
• 单一同位素质量: 533.267842
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)c1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H35N3O3/c38-34(35-18-17-25-13-16-32-33(19-25)40-24-39-32)31-20-30(23-37(31)22-27-7-3-1-4-8-27)36-21-26-11-14-29(15-12-26)28-9-5-2-6-10-28/h1-16,19,30-31,36H,17-18,20-24H2,(H,35,38)/t30-,31+/m1/s1
• InChIKey: QDBKPODDBXUFPM-JSOSNVBQSA-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-benzyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(4-biphenylylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.341965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.384045
• LogD (pH = 7.4): 3.80685
• Log P: 5.61318
• 摩尔折射率: 157.3238 cm^3
• 极化性: 63.10081 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: 6.29
• LOG S: -5.59
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10