sodium (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate

• ChemBase编号: 160905
• 分子式: C7H10N3NaO6S
• 平均质量: 287.22557
• 单一同位素质量: 287.01880034
• SMILES: [C@@H]1(N2C[C@H](CC1)N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4?,5-;/m0./s1
• InChIKey: RTCIKUMODPANKX-YKXIHYLHSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate
• IUPAC传统名: sodium (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate
• 别名: Sulfuric Acid Mono[(1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] Ester Sodium Salt; NXL 104; Avibactam Sodium Salt

登记号

• CAS号: 1192491-61-4
• PubChem SID: 162255040
• PubChem CID: 71313534

理论计算性质

• Acid pKa: -1.9846013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1385927
• LogD (pH = 7.4): -4.138596
• Log P: -3.6065395
• 摩尔折射率: 51.3617 cm^3
• 极化性: 21.39518 Å^3
• 极化表面积: 133.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A794850

Avibactam (NXL104) is a novel β-lactamase inhibitor with a non-lactam structural scaffold. NXL104 irreversibly inhibits lactamase from Mycobacterium tuberculosis.

参考文献

• Iland, C., et al.: J. Pathol. Bacteriol., 58, 495 (1946)
• Flores, A., et al.: Microbiology, 151, 521 (1946)
• Livermore, D., et al.: J. Antimicrob. Chemother., 62, 1053 (1946)
• Tremblay, L., et al.: Biochemistry, 49, 9685 (1946)