(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 526867
• 分子式: C27H31ClN4O
• 平均质量: 463.01424
• 单一同位素质量: 462.21863931
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C27H31ClN4O/c1-19-5-6-20(2)23(12-19)16-30-25-13-26(27(33)31-15-22-4-3-11-29-14-22)32(18-25)17-21-7-9-24(28)10-8-21/h3-12,14,25-26,30H,13,15-18H2,1-2H3,(H,31,33)/t25-,26-/m0/s1
• InChIKey: GZJWNKOCBQKJGS-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.599909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2351909
• LogD (pH = 7.4): 2.530316
• Log P: 4.467275
• 摩尔折射率: 134.396 cm^3
• 极化性: 52.27385 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -4.49
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8