(2S,4S,5R)-4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 371919
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1CC=CC1
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N1CC=CC1
• InChI: InChI=1S/C17H19FN2O3/c1-19-14(17(22)23)10-12(16(21)20-8-4-5-9-20)15(19)11-6-2-3-7-13(11)18/h2-7,12,14-15H,8-10H2,1H3,(H,22,23)/t12-,14-,15-/m0/s1
• InChIKey: WTAIJGRNMXODSY-QEJZJMRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(2,5-dihydropyrrole-1-carbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5192071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1406531
• LogD (pH = 7.4): -1.1487676
• Log P: -1.1406628
• 摩尔折射率: 83.9093 cm^3
• 极化性: 31.838642 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3