1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 665934
• 分子式: C16H15NO3
• 平均质量: 269.2952
• 单一同位素质量: 269.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c2c(ccc1C)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1c(C)ccc2c1cccc2
• InChI: InChI=1S/C16H15NO3/c1-10-6-7-11-4-2-3-5-13(11)15(10)17-9-12(16(19)20)8-14(17)18/h2-7,12H,8-9H2,1H3,(H,19,20)
• InChIKey: KIBGOKAPDJIEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(2-methyl-1-naphthyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.453284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1009386
• LogD (pH = 7.4): -0.6627904
• Log P: 2.1835754
• 摩尔折射率: 74.5095 cm^3
• 极化性: 29.77797 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 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: -3.72
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2