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

• ChemBase编号: 121485
• 分子式: C17H19ClFN3O3S
• 平均质量: 399.8674632
• 单一同位素质量: 399.08196838
• SMILES: c1(c(=O)c2c3n(c1)CCSc3c(c(c2)F)N1CCN(CC1)C)C(=O)O.Cl
• Canonical SMILES: CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)O.Cl
• InChI: InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H
• InChIKey: LPQOADBMXVRBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• IUPAC传统名: rufloxacin hydrochloride
• 别名: 9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid hydrochloride

登记号

• PubChem SID: 162215838
• PubChem CID: 176015

理论计算性质

• Acid pKa: 5.395488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83247864
• LogD (pH = 7.4): -0.18322375
• Log P: 0.8275202
• 摩尔折射率: 97.016 cm^3
• 极化性: 35.32268 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl