sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase编号: 187435
• 分子式: C19H17N6NaO6S2
• 平均质量: 512.49465
• 单一同位素质量: 512.05486858
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)[O-])CSc1n(nnn1)C)NC(=O)C(c1ccccc1)OC=O.[Na+]
• Canonical SMILES: O=COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na+]
• InChI: InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14?,17-;/m1./s1
• InChIKey: ICZOIXFFVKYXOM-JBPBWRNESA-M

名称和登记号

名称

• IUPAC标准名: sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC传统名: sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

登记号

• PubChem SID: 164243345
• PubChem CID: 23669254

理论计算性质

• Acid pKa: 3.299581
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7637454
• LogD (pH = 7.4): -3.0067348
• Log P: 0.41951233
• 摩尔折射率: 142.1436 cm^3
• 极化性: 45.281013 Å^3
• 极化表面积: 159.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds