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

• ChemBase编号: 513245
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H30ClN3O3/c1-29-11-10-25-23(28)22-13-20(26-14-18-4-3-5-21(12-18)30-2)16-27(22)15-17-6-8-19(24)9-7-17/h3-9,12,20,22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t20-,22-/m0/s1
• InChIKey: FKFPXODAOJSAQP-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37129125
• LogD (pH = 7.4): 1.0210919
• Log P: 2.728985
• 摩尔折射率: 119.3646 cm^3
• 极化性: 46.93712 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.82
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8