1-{[4-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 853277
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-15-13(18)10-4-2-9(3-5-10)7-16-8-11(14(19)20)6-12(16)17/h2-5,11H,6-8H2,1H3,(H,15,18)(H,19,20)
• InChIKey: NQHGPMKUDCTDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{4-[(methylamino)carbonyl]benzyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9661546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7205055
• LogD (pH = 7.4): -3.3566582
• Log P: -0.17849179
• 摩尔折射率: 71.8282 cm^3
• 极化性: 27.115906 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: 0.11
• LOG S: -2.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4