4-(carboxymethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 119150
• 分子式: C8H9NO5
• 平均质量: 199.16076
• 单一同位素质量: 199.04807239
• SMILES: C1(=C(NC(=O)C1CC(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)NC(=C1C(=O)O)C
• InChI: InChI=1S/C8H9NO5/c1-3-6(8(13)14)4(2-5(10)11)7(12)9-3/h4H,2H2,1H3,(H,9,12)(H,10,11)(H,13,14)
• InChIKey: DVWRJIDFABZYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carboxymethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 4-(carboxymethyl)-2-methyl-5-oxo-1,4-dihydropyrrole-3-carboxylic acid
• 别名: 4-(carboxymethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid

登记号

• PubChem SID: 162107337
• PubChem CID: 3512763

理论计算性质

• Acid pKa: 3.193522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0724306
• LogD (pH = 7.4): -7.9542513
• Log P: -1.3929238
• 摩尔折射率: 45.0102 cm^3
• 极化性: 16.987394 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true