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

• ChemBase编号: 846639
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCc1nc[nH]c1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H23ClN4O3/c1-19(18(26)27)9-15(17(25)22-8-7-14-10-21-11-23-14)16(24(19)2)12-3-5-13(20)6-4-12/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,21,23)(H,22,25)(H,26,27)/t15-,16-,19-/m0/s1
• InChIKey: JSBLWCLVQGCNFQ-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3779364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6781254
• LogD (pH = 7.4): -0.9340864
• Log P: -0.9127524
• 摩尔折射率: 101.7093 cm^3
• 极化性: 39.579285 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 1.15
• LOG S: -5.1
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6