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

• ChemBase编号: 157525
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C19H20FN3O3/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/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
• InChIKey: QMLVECGLEOSESV-RYUDHWBXSA-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
• IUPAC传统名: danofloxacin
• 别名: 达氟沙星; Advocin®; Danofloxacin; Danofloxacin

登记号

• CAS号: 112398-08-0
• MDL号: MFCD00864910
• PubChem SID: 162251662
• PubChem CID: 71335

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

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H20FN3O3

详细说明

Sigma Aldrich - 33700

法律信息
Advocin 注册商标 Pfizer, Inc.
VETRANAL 商标 Sigma-Aldrich Co. LLC