(2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 454949
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCN(C)C)(C(=O)O)C)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-14(16(23)20-9-10-21(2)3)15(22(18)4)12-5-7-13(19)8-6-12/h5-8,14-15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1
• InChIKey: IADFKZVKDIMJAB-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4189231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6330311
• LogD (pH = 7.4): -1.8721917
• Log P: -1.0291675
• 摩尔折射率: 97.9838 cm^3
• 极化性: 38.355927 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.24
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6