7-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 163191
• 分子式: C20H24FN3O5
• 平均质量: 405.4200632
• 单一同位素质量: 405.1699991
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C20H24FN3O5/c1-20(2,3)29-19(28)23-7-6-22-15-9-16-12(8-14(15)21)17(25)13(18(26)27)10-24(16)11-4-5-11/h8-11,22H,4-7H2,1-3H3,(H,23,28)(H,26,27)
• InChIKey: LKODMWGXEQVSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-7-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]-6-fluoro-1,4-dihydro-4-oxo-3-Quinolinecarboxylic Acid; N-(tert-Butoxycarbonyl) Desethylene Ciprofloxacin

登记号

• CAS号: 105589-00-2
• PubChem SID: 162257326
• PubChem CID: 18448980

理论计算性质

• Acid pKa: 6.0392923
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0389497
• LogD (pH = 7.4): 0.7728869
• Log P: 2.1492636
• 摩尔折射率: 105.772 cm^3
• 极化性: 38.963245 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Powder
• 熔点: 230-232°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B690305

A protected metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.