2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

• ChemBase编号: 79352
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: N1C(=C(C(C1=O)CC(=O)O)C(=O)C)C
• Canonical SMILES: OC(=O)CC1C(=O)NC(=C1C(=O)C)C
• InChI: InChI=1S/C9H11NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h6H,3H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: OQNGSPJQFGPEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid
• IUPAC传统名: (4-acetyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid
• 别名: 2-(4-Acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

登记号

• CAS号: 33492-33-0
• MDL号: MFCD00173860
• PubChem SID: 162044115
• PubChem CID: 2774996

理论计算性质

• Acid pKa: 4.1581874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4216363
• LogD (pH = 7.4): -4.1251645
• Log P: -1.0632983
• 摩尔折射率: 48.5613 cm^3
• 极化性: 18.258345 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true