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

• ChemBase编号: 174777
• 分子式: C21H25ClFN3O4
• 平均质量: 437.8923032
• 单一同位素质量: 437.1517622
• SMILES: c1(c(cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)F)N1C[C@@H]2[C@H](C1)NCCC2.Cl
• Canonical SMILES: COc1c(N2C[C@H]3[C@@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
• InChI: InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m1./s1
• InChIKey: IDIIJJHBXUESQI-VAGBGMFXSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4aR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: 7-[(4aR,7aR)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid hydrochloride
• 别名: 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aR,7aR)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid Hydrochloride; d-Moxifloxacin Hydrochloride; (4R,7R)-Moxifloxacin Hydrochloride; ent-Moxifloxacin Hydrochloride

登记号

• PubChem SID: 164230687
• PubChem CID: 71750825

理论计算性质

• Acid pKa: 5.6861296
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.79074246
• LogD (pH = 7.4): -0.4932184
• Log P: -0.49897495
• 摩尔折射率: 106.224 cm^3
• 极化性: 39.591274 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; Methanol
• 外观: Pale Yellow Solid
• 熔点: 226-228°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M744990

The (R,R)-Isomer of Moxifloxacin (M745000), a potential chiral degradation product of Moxifloxacin.

参考文献

• Martel, A., et al.: Drugs Future, 22, 109 (1997)
• Cruz, L., et al.: J. Pharm. Biomed. Anal., 38, 8 (1997)