(6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase编号: 119581
• 分子式: C16H16N2O4S
• 平均质量: 332.37424
• 单一同位素质量: 332.083078
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)C)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
• InChI: InChI=1S/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1
• InChIKey: CIPQGGYPCPIDBB-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC传统名: (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• 别名: (6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

登记号

• PubChem SID: 162107676
• PubChem CID: 168674

理论计算性质

• Acid pKa: 3.741353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8158156
• LogD (pH = 7.4): -2.3453085
• Log P: 0.9430373
• 摩尔折射率: 85.9779 cm^3
• 极化性: 33.09861 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 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