5-oxo-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 403402
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)CCc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C18H18N2O3/c21-17-11-14(18(22)23)12-20(17)16-8-5-13(6-9-16)4-7-15-3-1-2-10-19-15/h1-3,5-6,8-10,14H,4,7,11-12H2,(H,22,23)
• InChIKey: URCDFJUNCRZYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[4-(2-pyridin-2-ylethyl)phenyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.076932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33256203
• LogD (pH = 7.4): -1.0897872
• Log P: 0.48070183
• 摩尔折射率: 84.7756 cm^3
• 极化性: 32.745384 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.44
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5