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

• ChemBase编号: 119635
• 分子式: C8H10NNaO5S
• 平均质量: 255.22347
• 单一同位素质量: 255.01773771
• SMILES: S1(=O)(=O)C([C@@H](N2C1CC2=O)C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C.[Na+]
• InChI: InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5?,6-;/m0./s1
• InChIKey: NKZMPZCWBSWAOX-PQAGPIFVSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 162107705
• PubChem CID: 23683210

理论计算性质

• Acid pKa: 3.0900245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.271277
• LogD (pH = 7.4): -4.3542833
• Log P: -0.8914056
• 摩尔折射率: 59.0516 cm^3
• 极化性: 20.060627 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+