1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid

• ChemBase编号: 122598
• 分子式: C20H24FN3O6S
• 平均质量: 453.4844632
• 单一同位素质量: 453.13698472
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(N1[C@H]3C[C@H](N(C3)C)C1)c(c2)F)C(=O)O.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C19H20FN3O3.CH4O3S/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4)/t11-,12-;/m1./s1
• InChIKey: APFDJSVKQNSTKF-MNMPKAIFSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid
• IUPAC传统名: 1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid mesylate; 1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid
• 别名: 1-cyclopropyl-6-fluoro-7-((1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1); Monomethanesulfonate; Danofloxacin Mesylate

登记号

• CAS号: 138808-76-1
• PubChem SID: 162216951
• PubChem CID: 11453793

理论计算性质

• Acid pKa: 5.6469007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5341455
• LogD (pH = 7.4): 0.17434801
• Log P: 0.7120464
• 摩尔折射率: 95.4709 cm^3
• 极化性: 35.21171 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: DNA gyrase and topoisomerase IV inhibitor

产品相关信息

• 成盐信息: Mesylate
• 简要说明: Isomers
• 应用领域: Used in treatment of respiratory disease; Veterinary antibacterial agent

详细说明

InterBioScreen - BB_SC-4835

Isomers

参考文献

• Eur. Pat., 1989, Pfizer, 342 849; CA, 113, 6177m, (synth)
• Giles, C.J. et al., J. Vet. Pharmacol. Ther., 1991, 14, 400, (activity, pharmacokinet)
• McGuirk, P.R. et al., J. Med. Chem., 1992, 35, 611, (synth, sar)
• Schneider, R.P. et al., Biol. Mass. Spectrom., 1993, 22, 595, (hplc-ms)