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

• ChemBase编号: 165365
• 分子式: C20H24FN3O6S
• 平均质量: 453.4844632
• 单一同位素质量: 453.13698472
• SMILES: c12c(c(=O)c(cn1C1CC1)C(=O)O)cc(c(c2)N1[C@H]2CN([C@@H](C1)C2)C)F.S(=O)(=O)(C)O
• 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-;/m0./s1
• InChIKey: APFDJSVKQNSTKF-FXMYHANSSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-fluoro-7-[(1S,4S)-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: danofloxacin; methanesulfonic acid
• 别名: 1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-Quinolinecarboxylic Acid Mesylate; Danofloxacin Methanesulfonate; CP-76136-27; Advocin; Danofloxacin Mesylate

登记号

• CAS号: 119478-55-6
• PubChem SID: 162259498
• PubChem CID: 71334

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

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Mesylate

详细说明

Toronto Research Chemicals - D153400

Fluorinated quinolone antibacterial.

参考文献

• Giles, C.J., et al.: Vet. Rec., 128, 296 (1991)
• Sunderland, S.J., et al.: Res. Vet. Sci., 74, 171 (1991)