(6R,7R)-3-methyl-5,8-dioxo-7-(2-phenylacetamido)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase编号: 185865
• 分子式: C16H16N2O5S
• 平均质量: 348.37364
• 单一同位素质量: 348.07799262
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)Cc1ccccc1)S(=O)CC(=C2C(=O)O)C
• Canonical SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S(=O)CC(=C2C(=O)O)C
• InChI: InChI=1S/C16H16N2O5S/c1-9-8-24(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-,24?/m1/s1
• InChIKey: PHIMLNXVWFHTLQ-LCCRGGACSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-3-methyl-5,8-dioxo-7-(2-phenylacetamido)-5λ^4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC传统名: (6R,7R)-3-methyl-5,8-dioxo-7-(2-phenylacetamido)-5λ^4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

登记号

• PubChem SID: 164241775
• PubChem CID: 6353509

理论计算性质

• Acid pKa: 3.4387972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8671584
• LogD (pH = 7.4): -4.2095213
• Log P: -0.81672835
• 摩尔折射率: 87.5036 cm^3
• 极化性: 33.692726 Å^3
• 极化表面积: 103.78 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

• 简要说明: 2 Diastereomers 5:1
• 分类: Derivatives & analogs of Natural Compounds