1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 312553
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-3-10-6-4-5-9(2)13(10)15-8-11(14(17)18)7-12(15)16/h4-6,11H,3,7-8H2,1-2H3,(H,17,18)
• InChIKey: VOEGRWXDUVMFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(2-ethyl-6-methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid

登记号

• CAS号: 63674-54-4
• MDL号: MFCD04989711

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0385914
• LogD (pH = 7.4): -0.7207019
• Log P: 2.1520886
• 摩尔折射率: 67.7015 cm^3
• 极化性: 25.899738 Å^3
• 极化表面积: 57.61 Å^2