5-oxo-2-phenyl-1-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 123969
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C1(C(N(C(=O)C1)C(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccccc1)C(C)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)15-12(16)8-11(14(17)18)13(15)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,17,18)
• InChIKey: LURNCVQHNOOYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-2-phenyl-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-isopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• 别名: 1-isopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 162218322
• PubChem CID: 12735546

理论计算性质

• Acid pKa: 4.4467797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.491754
• LogD (pH = 7.4): -1.2711656
• Log P: 1.5803419
• 摩尔折射率: 66.6907 cm^3
• 极化性: 26.05913 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true