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

• ChemBase编号: 860056
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C15H18N2O5/c1-9-3-4-12(22-2)11(5-9)16-13(18)8-17-7-10(15(20)21)6-14(17)19/h3-5,10H,6-8H2,1-2H3,(H,16,18)(H,20,21)
• InChIKey: QQAFGYNLMWLIMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6159728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5891936
• LogD (pH = 7.4): -3.0466552
• Log P: 0.29075408
• 摩尔折射率: 79.1068 cm^3
• 极化性: 29.794397 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.47
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5