(2S,4S,5R)-5-(2-chlorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 836968
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ncc[nH]1)c1c(Cl)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H21ClN4O3/c1-18(17(25)26)9-12(16(24)22-10-14-20-7-8-21-14)15(23(18)2)11-5-3-4-6-13(11)19/h3-8,12,15H,9-10H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)/t12-,15-,18-/m0/s1
• InChIKey: PRNPVTNWXHYXLE-QITLCBANSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -4.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.2892956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7738084
• LogD (pH = 7.4): -1.1675432
• Log P: -1.1650709
• 摩尔折射率: 96.8591 cm^3
• 极化性: 37.751328 Å^3
• 极化表面积: 98.32 Å^2