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

• ChemBase编号: 848059
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1ncc[nH]1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H19FN4O3/c1-22-13(17(24)25)8-11(15(22)10-4-2-3-5-12(10)18)16(23)21-9-14-19-6-7-20-14/h2-7,11,13,15H,8-9H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t11-,13-,15-/m0/s1
• InChIKey: BPGPAFAXQVEEGM-WHOFXGATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2474024
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6622987
• LogD (pH = 7.4): -2.0574758
• Log P: -2.0647202
• 摩尔折射率: 87.5574 cm^3
• 极化性: 33.73459 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -4.95
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5