1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 488262
• 分子式: C14H14F2N2O4
• 平均质量: 312.2687664
• 单一同位素质量: 312.09216338
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCC(=O)Nc1cc(ccc1F)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C14H14F2N2O4/c15-9-1-2-10(16)11(6-9)17-12(19)3-4-18-7-8(14(21)22)5-13(18)20/h1-2,6,8H,3-5,7H2,(H,17,19)(H,21,22)
• InChIKey: ZBVHRNMGBAVINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2,5-difluorophenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{3-[(2,5-difluorophenyl)amino]-3-oxopropyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5795467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4576637
• LogD (pH = 7.4): -2.8926704
• Log P: 0.45742056
• 摩尔折射率: 72.7346 cm^3
• 极化性: 26.904367 Å^3
• 极化表面积: 86.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.58
• 极化表面积: 86.71 Å^2