(3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 387181
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H23FN2O3/c19-14-6-4-13(5-7-14)15-10-20(11-16(15)18(23)24)12-17(22)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: SBBAWKJJDPZVEU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4070406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1319747
• LogD (pH = 7.4): -1.189151
• Log P: -1.1317993
• 摩尔折射率: 88.2402 cm^3
• 极化性: 33.919533 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4