2-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid

• ChemBase编号: 192156
• 分子式: C15H15NO7
• 平均质量: 321.2821
• 单一同位素质量: 321.08485183
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CC(=O)O)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(CC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C15H15NO7/c1-7(17)12-13(8-3-4-9(18)10(5-8)23-2)16(6-11(19)20)15(22)14(12)21/h3-5,13,18,21H,6H2,1-2H3,(H,19,20)
• InChIKey: NBEPJOSSISDUCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248066
• PubChem CID: 2890131

理论计算性质

• Acid pKa: 3.3373725
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3289287
• LogD (pH = 7.4): -4.352648
• Log P: -0.15519366
• 摩尔折射率: 78.4231 cm^3
• 极化性: 29.805824 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 5
• 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