6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

• ChemBase编号: 176764
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: Fc1c2c3c(cc1N1CCN(CC1)C)c(=O)c(cn3C(CO2)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1cc2c(=O)c(cn3c2c(c1F)OCC3C)C(=O)O
• InChI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14(19)13(21-5-3-20(2)4-6-21)7-11-15(17)22(10)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
• InChIKey: FHAKLRRIGREDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• IUPAC传统名: 6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• 别名: 10-Fluoro-2,3-dihydro-3-methyl-9-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid; 9-Piperazino Ofloxacin

登记号

• CAS号: 197291-75-1
• PubChem SID: 164232674
• PubChem CID: 71751685

理论计算性质

• Acid pKa: 5.6384373
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48599425
• LogD (pH = 7.4): -0.12738709
• Log P: 0.62543994
• 摩尔折射率: 94.9359 cm^3
• 极化性: 34.8209 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P480450

A degradation product of Ofloxacin (O245750). Ofloxacin impurity D. A regioisomer of Ofloxacin.

参考文献

• Fierens, C., et al.: J. Pharm. Biomed. Anal., 22, 763 (2000)
• Kitade, T., et al.: Chem. Pharm. Bull., 51, 53 (2000)
• Liang, Y., et al.: Anal. Chim. Acta, 510, 21 (2000)