(3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 709005
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H17FN2O3/c1-19-7-3-6-15(19)16(21)20-9-13(14(10-20)17(22)23)11-4-2-5-12(18)8-11/h2-8,13-14H,9-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: SSFYWYRQHKYDFC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1893206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5919289
• LogD (pH = 7.4): -1.1199676
• Log P: 1.9207277
• 摩尔折射率: 82.8727 cm^3
• 极化性: 30.949675 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.02
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3