1-[2-(naphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 532181
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1cccc2c1cccc2
• InChI: InChI=1S/C17H17NO3/c19-16-10-14(17(20)21)11-18(16)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,14H,8-11H2,(H,20,21)
• InChIKey: VYHHFIXCZOLLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(naphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(1-naphthyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.369313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86536276
• LogD (pH = 7.4): -0.8861378
• Log P: 2.0253298
• 摩尔折射率: 79.0583 cm^3
• 极化性: 31.70893 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4