2-{2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}acetic acid

• ChemBase编号: 312056
• 分子式: C12H13NO4
• 平均质量: 235.23592
• 单一同位素质量: 235.0844579
• SMILES: N1(C(=O)C2(C(C1=O)C1C=CC2C1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)(C)C1CC2C=C1
• InChI: InChI=1S/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)
• InChIKey: KLXUFFRUHFHLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}acetic acid
• IUPAC传统名: {2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}acetic acid
• 别名: (2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetic acid

登记号

• CAS号: 1005134-08-6
• MDL号: MFCD05990278

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7051489
• LogD (pH = 7.4): -3.2200627
• Log P: 0.079408064
• 摩尔折射率: 58.1231 cm^3
• 极化性: 22.309187 Å^3
• 极化表面积: 74.68 Å^2