1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 307874
• 分子式: C11H9F2NO3
• 平均质量: 241.1908664
• 单一同位素质量: 241.05504959
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: ZONVRPYTUSSRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

登记号

• CAS号: 496941-62-9
• MDL号: MFCD03082778

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0362513
• LogD (pH = 7.4): -2.4125862
• Log P: 0.9660811
• 摩尔折射率: 53.4509 cm^3
• 极化性: 20.137115 Å^3
• 极化表面积: 57.61 Å^2