1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 618095
• 分子式: C14H15FN2O4
• 平均质量: 294.2783032
• 单一同位素质量: 294.10158519
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)CN1CC(CC1=O)C(=O)O)F
• InChI: InChI=1S/C14H15FN2O4/c1-8-2-3-10(15)5-11(8)16-12(18)7-17-6-9(14(20)21)4-13(17)19/h2-3,5,9H,4,6-7H2,1H3,(H,16,18)(H,20,21)
• InChIKey: LMYOYACMXMOQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(5-fluoro-2-methylphenyl)amino]-2-oxoethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.61869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2861981
• LogD (pH = 7.4): -2.7452996
• Log P: 0.5911273
• 摩尔折射率: 72.86 cm^3
• 极化性: 27.01546 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: 1.48
• LOG S: -2.61
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4