(2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 433535
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H31ClN4O/c1-4-25-23(29)22-13-20(16-28(22)15-18-5-9-19(24)10-6-18)26-14-17-7-11-21(12-8-17)27(2)3/h5-12,20,22,26H,4,13-16H2,1-3H3,(H,25,29)/t20-,22-/m0/s1
• InChIKey: FHXHWOHZFFBLSQ-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0007715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18823594
• LogD (pH = 7.4): 1.4438034
• Log P: 3.3984838
• 摩尔折射率: 121.0351 cm^3
• 极化性: 46.710148 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 4.14
• LOG S: -3.94
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6