2-({[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 218492
• 分子式: C10H13NO6
• 平均质量: 243.21332
• 单一同位素质量: 243.07428714
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN(CC(=O)O)C
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN(CC(=O)O)C)O
• InChI: InChI=1S/C10H13NO6/c1-11(4-9(14)15)3-8-10(16)7(13)2-6(5-12)17-8/h2,12,16H,3-5H2,1H3,(H,14,15)
• InChIKey: SBEZLLAIJPHZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: ({[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}(methyl)amino)acetic acid

登记号

• PubChem SID: 164274402
• PubChem CID: 271326

理论计算性质

• Acid pKa: 2.8241146
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0388603
• LogD (pH = 7.4): -4.396574
• Log P: -2.745938
• 摩尔折射率: 60.4399 cm^3
• 极化性: 22.166147 Å^3
• 极化表面积: 107.3 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