(2S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase编号: 119447
• 分子式: C10H12N4O5S
• 平均质量: 300.29108
• 单一同位素质量: 300.0528405
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)O)(Cn1nncc1)C
• Canonical SMILES: OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)Cn1ccnn1
• InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10?/m1/s1
• InChIKey: LPQZKKCYTLCDGQ-HHCGNCNQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC传统名: (2S,5R)-3-methyl-4,4,7-trioxo-3-(1,2,3-triazol-1-ylmethyl)-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 别名: (2S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

登记号

• PubChem SID: 162107973
• PubChem CID: 9927155

理论计算性质

• Acid pKa: 2.8620825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9903479
• LogD (pH = 7.4): -4.8887963
• Log P: -1.3995085
• 摩尔折射率: 74.8153 cm^3
• 极化性: 25.784103 Å^3
• 极化表面积: 122.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds