7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 169150
• 分子式: C21H24FN3O4
• 平均质量: 401.4313632
• 单一同位素质量: 401.17508448
• SMILES: c1(c(cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)OC)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: COc1cc2c(=O)c(cn(c2c(c1N1C[C@@H]2[C@H](C1)CCCN2)F)C1CC1)C(=O)O
• InChI: InChI=1S/C21H24FN3O4/c1-29-16-7-13-18(25(12-4-5-12)9-14(20(13)26)21(27)28)17(22)19(16)24-8-11-3-2-6-23-15(11)10-24/h7,9,11-12,15,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,15+/m0/s1
• InChIKey: UGXNFVOVJRJWHB-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-fluoro-6-methoxy-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-8-fluoro-1,4-dihydro-6-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Dihydrochloride; Moxifloxacin Imp. D (EP/BP) as diHCl salt; 8-Fluoro-6-methoxy Moxifloxacin Dihydrochloride

登记号

• CAS号: 1029364-77-9
• PubChem SID: 162263282
• PubChem CID: 71316844

理论计算性质

• Acid pKa: 5.6867146
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.79096335
• LogD (pH = 7.4): -0.4932045
• Log P: -0.49895015
• 摩尔折射率: 106.224 cm^3
• 极化性: 39.59108 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow to Pale Gren Solid
• 熔点: 100-104°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F593300

Moxifloxacin (M745000) impurity D.

参考文献

• Martel, A., et al.: Drugs Fut., 22, 109 (1997)
• Tobin, C., et al.: J. Antimicrob. Chemother., 42, 278 (1997)