1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 175997
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)N1CCNC(=O)C1
• Canonical SMILES: O=C1NCCN(C1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)
• InChIKey: MYYZZOHRULFPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-oxo-1-piperazinyl)-3-quinolinecarboxylic Acid; Oxociprofloxacin; Oxociprofloxacin

登记号

• CAS号: 103237-52-1
• PubChem SID: 164231907
• PubChem CID: 128242

理论计算性质

• Acid pKa: 6.0880194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7128844
• LogD (pH = 7.4): -0.51742446
• Log P: 0.8126076
• 摩尔折射率: 88.0185 cm^3
• 极化性: 32.041588 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetic Acid; Tetrahydrofuran
• 外观: Brownish-Beige Solid
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O849500

A metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.