sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 119371
• 分子式: C8H8Br2NNaO5S
• 平均质量: 413.01559
• 单一同位素质量: 410.83876164
• SMILES: S1(=O)(=O)C2N(C(=O)C2(Br)Br)[C@H](C1(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)C(C2S(=O)(=O)C1(C)C)(Br)Br.[Na+]
• InChI: InChI=1S/C8H9Br2NO5S.Na/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)17(7,15)16;/h3,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,6?;/m0./s1
• InChIKey: BBDCZTHBOICRTO-AISPKJLBSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• 别名: sodium (2S)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

登记号

• PubChem SID: 162107549
• PubChem CID: 42648437

理论计算性质

• Acid pKa: 2.0813184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7977061
• LogD (pH = 7.4): -3.185143
• Log P: 0.3977623
• 摩尔折射率: 74.6406 cm^3
• 极化性: 26.194342 Å^3
• 极化表面积: 94.58 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+