bis(1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) trihydrate

• ChemBase编号: 70521
• 分子式: C38H50F2N6O11
• 平均质量: 804.8340064
• 单一同位素质量: 804.35056289
• SMILES: n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.O.O.O
• Canonical SMILES: COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.O.O.O
• InChI: InChI=1S/2C19H22FN3O4.3H2O/c2*1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;;;/h2*7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);3*1H2
• InChIKey: RMJMZKDEVNTXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) trihydrate
• IUPAC传统名: bis(gatifloxacin) trihydrate
• 别名: Gatifloxacin sesquihydrate; 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid sesquihydrate

登记号

• CAS号: 180200-66-2
• MDL号: MFCD22373645
• PubChem SID: 162036236
• PubChem CID: 5282384

理论计算性质

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 5.685334
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.87816894
• LogD (pH = 7.4): -0.580783
• Log P: -0.58031964
• 摩尔折射率: 98.8214 cm^3
• 极化性: 36.64735 Å^3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%