2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid

• ChemBase编号: 190086
• 分子式: C15H15NO5
• 平均质量: 289.2833
• 单一同位素质量: 289.09502259
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)C(C(=O)O)C)O)C(=O)C
• Canonical SMILES: OC(=O)C(N1C(c2ccccc2)C(=C(C1=O)O)C(=O)C)C
• InChI: InChI=1S/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,12,18H,1-2H3,(H,20,21)
• InChIKey: PVIOMRJMVNJYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
• IUPAC传统名: 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)propanoic acid

登记号

• PubChem SID: 164245996
• PubChem CID: 3394826

理论计算性质

• Acid pKa: 3.7211802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91544706
• LogD (pH = 7.4): -2.9329236
• Log P: 0.8748072
• 摩尔折射率: 74.4729 cm^3
• 极化性: 28.412834 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds