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

• ChemBase编号: 779236
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(ccc1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)C
• InChI: InChI=1S/C23H30ClN3O2/c1-17-4-3-5-19(12-17)14-26-21-13-22(23(28)25-10-11-29-2)27(16-21)15-18-6-8-20(24)9-7-18/h3-9,12,21-22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t21-,22-/m0/s1
• InChIKey: XBGHDPBIVGXJNA-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25138915
• LogD (pH = 7.4): 1.5166773
• Log P: 3.4000778
• 摩尔折射率: 117.9426 cm^3
• 极化性: 46.18291 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: 4.24
• LOG S: -3.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8