(2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 426533
• 分子式: C26H28ClN3O
• 平均质量: 433.97302
• 单一同位素质量: 433.19209021
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H28ClN3O/c1-28-26(31)25-15-24(18-30(25)17-20-6-5-9-23(27)14-20)29-16-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-14,24-25,29H,15-18H2,1H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: NZMZYRRIIANQDW-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4494555
• LogD (pH = 7.4): 2.779674
• Log P: 4.5808573
• 摩尔折射率: 126.9941 cm^3
• 极化性: 51.04583 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.34
• LOG S: -4.37
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7