(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2H3)methoxyimino]acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

• ChemBase编号: 163942
• 分子式: C19H18ClN5O7S3
• 平均质量: 560.02352
• 单一同位素质量: 559.00568862
• SMILES: [C@H]1(C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1occc1)NC(=O)/C(=N\OC)/c1nc(sc1)N.Cl
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.Cl
• InChI: InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
• InChIKey: KEQFDTJEEQKVLM-JUODUXDSSA-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-[(^2H₃)methoxyimino]acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
• IUPAC传统名: (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(^2H₃)methoxyimino]acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride
• 别名: (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino-d3)acetyl]amino]-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; Excenel-d3; Excenel RTU-d3; U 64279A-d3; U 67279A-d3; Ceftiofur-d3 Hydrochloride

登记号

• PubChem SID: 162258077
• PubChem CID: 71314624

理论计算性质

• Acid pKa: 2.8336952
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.4857522
• LogD (pH = 7.4): -2.4443562
• Log P: -0.42835948
• 摩尔折射率: 124.5146 cm^3
• 极化性: 47.04453 Å^3
• 极化表面积: 177.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C244702

Labelled Ceftiofur (C244700). An antibacterial.

参考文献

• Yancey, R.J., et al.: Am. J. Vet. Res., 48, 1050 (1987)