1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 368350
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H17FN2O4/c1-8(2)14(20)17-12-6-10(3-4-11(12)16)18-7-9(15(21)22)5-13(18)19/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: XTJSHZFVBGAXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-fluoro-3-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-fluoro-3-(isobutyrylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6166635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5746692
• LogD (pH = 7.4): -2.0325584
• Log P: 1.3046116
• 摩尔折射率: 77.2989 cm^3
• 极化性: 28.89206 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.66
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4