(2S)-7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

• ChemBase编号: 166511
• 分子式: C17H19ClFN3O4
• 平均质量: 383.8018632
• 单一同位素质量: 383.104812
• SMILES: C1CNCCN1c1c2c3c(cc1F)c(=O)c(cn3[C@H](CO2)C)C(=O)O.Cl
• Canonical SMILES: Fc1cc2c3c(c1N1CCNCC1)OC[C@@H](n3cc(c2=O)C(=O)O)C.Cl
• InChI: InChI=1S/C17H18FN3O4.ClH/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20;/h6-7,9,19H,2-5,8H2,1H3,(H,23,24);1H/t9-;/m0./s1
• InChIKey: IOFZKWNXVPUJLW-FVGYRXGTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• IUPAC传统名: (2S)-7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• 别名: (3S)-9-Fluoro-2,3-dihydro-3-methyl-7-oxo-10-(1-piperazinyl)-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Hydrochloride; DN 5455 Hydrochloride; Desmethyl Levofloxacin Hydrochloride

登记号

• PubChem SID: 162260644
• PubChem CID: 71315760

理论计算性质

• Acid pKa: 5.5710354
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4719325
• LogD (pH = 7.4): -1.2257148
• Log P: -1.2204981
• 摩尔折射率: 89.6412 cm^3
• 极化性: 32.998604 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 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 to Pale Yellow Solid
• 熔点: >220°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - D292050

A metabolite of Levofloxacin.

参考文献

• Sudo, K., et al.: Xenobiotica, 16, 72 (1986)
• Wong, F., et al.: Drug Metab. Dispos., 18, 1103 (1986)
• Aminimanizani, A., et al.: J. Clin. Pharmacokinet., 40, 169 (1986)
• Athamna, A., et al.: J. Antimicrob. Chemother., 53, 247 (1986)
• Tanaka, M., et al.: J