1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl(2,2,5,5-2H4)piperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 169581
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)F)N1CC(NCC1)C)OC
• Canonical SMILES: COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C19H22FN3O4/c1-10-8-22(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/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
• InChIKey: XUBOMFCQGDBHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl(2,2,5,5-^2H₄)piperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl(2,2,5,5-^2H₄)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl-d4)-4-oxo-3-quinolinecarboxylic Acid; Tequin-d4; Zymar-d4; Gatifloxacin-d4

登记号

• CAS号: 1190043-25-4
• PubChem SID: 162263713
• PubChem CID: 57347562

理论计算性质

• 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: 36.647964 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: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 175-177°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - G250002

An antibacterial.

参考文献

• Bauernfeind, A.: J. Antimicro. Chemother., 40, 639 (1997)
• Fukuda, H., et al.: Antimicrob. Ag. Chemother., 42, 1917 (1997)