(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(1H-imidazol-2-ylmethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 456215
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCc1ncc[nH]1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-3-19(18(26)27)10-14(17(25)23-11-15-21-8-9-22-15)16(24(19)2)12-4-6-13(20)7-5-12/h4-9,14,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,25)(H,26,27)/t14-,16-,19-/m0/s1
• InChIKey: YXFAMZOQQYDDCT-QOKNQOGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.350608
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.718938
• LogD (pH = 7.4): -1.1111355
• Log P: -1.0973783
• 摩尔折射率: 96.7947 cm^3
• 极化性: 37.3921 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: 0.9
• LOG S: -4.77
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6