1-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 439631
• 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)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H15FN2O4/c1-8-2-3-11(10(15)4-8)16-12(18)7-17-6-9(14(20)21)5-13(17)19/h2-4,9H,5-7H2,1H3,(H,16,18)(H,20,21)
• InChIKey: ZJBMTEXUXSJNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.751762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.157669
• LogD (pH = 7.4): -2.6927676
• Log P: 0.5911273
• 摩尔折射率: 72.86 cm^3
• 极化性: 27.015467 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: 1.53
• LOG S: -2.65
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4