(6R,7R)-7-amino-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-carboxylic acid

• ChemBase编号: 183864
• 分子式: C10H12N6O3S2
• 平均质量: 328.37068
• 单一同位素质量: 328.04123027
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)CSc1n(nnn1)C)N
• Canonical SMILES: O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)CSc1nnnn1C)C(=O)O
• InChI: InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
• InChIKey: XUTQHTOXGKVJPN-SVGQVSJJSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-7-amino-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-carboxylic acid
• IUPAC传统名: (6R,7R)-7-amino-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-carboxylic acid

登记号

• PubChem SID: 164239774
• PubChem CID: 483175

理论计算性质

• Acid pKa: 3.1103103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1760933
• LogD (pH = 7.4): -3.454181
• Log P: -3.1756234
• 摩尔折射率: 91.1416 cm^3
• 极化性: 29.797274 Å^3
• 极化表面积: 127.23 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