[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate hydrochloride

• ChemBase编号: 163907
• 分子式: C20H26ClN5O7S2
• 平均质量: 548.03274
• 单一同位素质量: 547.09621788
• SMILES: S1[C@H]2N(C(=C(C1)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N.Cl
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C.Cl
• InChI: InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1
• InChIKey: XAAOHMIKXULDKJ-IZXJIOGHSA-N

名称和登记号

名称

• IUPAC标准名: [(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate hydrochloride
• IUPAC传统名: [(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate hydrochloride
• 别名: (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (2,2-Dimethyl-1-oxopropoxy)methyl Ester; Cefetamet (Pivaloyloxy)methyl Ester; Ceftamet Pivoxil; Cefyl; Ro 15-8075; Cefetamet Pivoxil

登记号

• CAS号: 65243-33-6
• PubChem SID: 162258042
• PubChem CID: 5489410

理论计算性质

• Acid pKa: 10.942633
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.131545
• LogD (pH = 7.4): 2.14948
• Log P: 2.1498265
• 摩尔折射率: 122.9069 cm^3
• 极化性: 47.570835 Å^3
• 极化表面积: 162.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 158-160°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C242780

Third generation cephalosporin antibiotics. Antibacterial.

参考文献

• Thomas, M.G., et al.: Antimicrob. Agents Chemother., 29, 945 (1986)
• Seiler, J., et al.: Toxicol. Lett., 131, 105 (1986)
• Escher, B., et al.: Environ. Sci. Technol., 39, 3090 (1986)