3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase编号: 89848
• 分子式: C8H9NO5
• 平均质量: 199.16076
• 单一同位素质量: 199.04807239
• SMILES: N12C(C(=O)O)/C(=C\CO)/OC1CC2=O
• Canonical SMILES: OC(=O)C1N2C(O/C/1=C/CO)CC2=O
• InChI: InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)
• InChIKey: HZZVJAQRINQKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC传统名: 3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 别名: 4,7-Dioxo-[3-(2-hydroxyethylidene)]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Clavulanic acid

登记号

• CAS号: 58001-44-8
• MDL号: MFCD00867004
• PubChem SID: 162076703
• PubChem CID: 5353404

理论计算性质

• Acid pKa: 3.3169081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6880052
• LogD (pH = 7.4): -4.943672
• Log P: -1.5212076
• 摩尔折射率: 44.2525 cm^3
• 极化性: 17.05212 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true