(2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 568977
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H29ClN4O/c1-24-22(28)21-12-19(15-27(21)14-17-5-4-6-18(23)11-17)25-13-16-7-9-20(10-8-16)26(2)3/h4-11,19,21,25H,12-15H2,1-3H3,(H,24,28)/t19-,21-/m0/s1
• InChIKey: ZVVDHACAJLJJTD-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.061039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16753292
• LogD (pH = 7.4): 1.0870343
• Log P: 3.0416758
• 摩尔折射率: 116.2865 cm^3
• 极化性: 44.867664 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.37
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6