sodium 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 185516
• 分子式: C8H8Br2NNaO3S
• 平均质量: 381.01679
• 单一同位素质量: 378.8489324
• SMILES: N12C(C(C1=O)(Br)Br)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)C1N2C(=O)C(C2SC1(C)C)(Br)Br.[Na+]
• InChI: InChI=1S/C8H9Br2NO3S.Na/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7;/h3,6H,1-2H3,(H,12,13);/q;+1/p-1
• InChIKey: XWUDUANQIPYTLG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• PubChem SID: 164241426
• PubChem CID: 23704770

理论计算性质

• Acid pKa: 2.4007442
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4902424
• LogD (pH = 7.4): -2.0863028
• Log P: 1.4880196
• 摩尔折射率: 73.7925 cm^3
• 极化性: 24.807915 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds