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

• ChemBase编号: 686146
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H32ClN3O2/c1-17-4-5-18(2)20(12-17)14-27-22-13-23(24(29)26-10-11-30-3)28(16-22)15-19-6-8-21(25)9-7-19/h4-9,12,22-23,27H,10-11,13-16H2,1-3H3,(H,26,29)/t22-,23-/m0/s1
• InChIKey: MNMIOQVLSAEGJX-GOTSBHOMSA-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-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.854206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75281656
• LogD (pH = 7.4): 1.9775426
• Log P: 3.913499
• 摩尔折射率: 122.9838 cm^3
• 极化性: 47.947475 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.69
• LOG S: -3.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8