2-[({5-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-yl]-5-oxopentyl}carbamoyl)methyl]-2-hydroxybutanedioic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-[({5-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-yl]-5-oxopentyl}carbamoyl)methyl]-2-hydroxybutanedioic acid
• 英文别名: 2-[2-[[5-[4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-5-oxopentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid；2-[2-[[5-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-5-oxopentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
• 化学式: C₂₈H₃₃FN₄O₁₀
• 分子量: 604.589
• InChiKey: IZABHASAPWWDJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  43
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  205
• 氢给体数：
  5
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  5-氨基颉草酸 在 盐酸 、 四丁基氢氧化铵 、 碳酸氢钠 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 202.5h， 生成 2-[({5-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-yl]-5-oxopentyl}carbamoyl)methyl]-2-hydroxybutanedioic acid
  参考文献：
  名称：

  Probing linker design in citric acid–ciprofloxacin conjugates

  摘要：

  A series of structurally related citric acid-ciprofloxacin conjugates was synthesised to investigate the influence of the linker between citric acid and ciprofloxacin on antibacterial activities. Minimum inhibitory concentrations (MICs) were determined against a panel of reference strains and clinical isolates of bacteria associated with infection in humans and correlated with the DNA gyrase inhibitory activity. The observed trend was rationalised by computational modelling.

  DOI：

  10.1016/j.bmc.2014.04.009

文献信息

• Probing linker design in citric acid–ciprofloxacin conjugates
  作者：Stephen J. Milner、Anna M. Snelling、Kevin G. Kerr、Ahmad Abd-El-Aziz、Gavin H. Thomas、Roderick E. Hubbard、Anne Routledge、Anne-Kathrin Duhme-Klair

  DOI：10.1016/j.bmc.2014.04.009

  日期：2014.8

  A series of structurally related citric acid-ciprofloxacin conjugates was synthesised to investigate the influence of the linker between citric acid and ciprofloxacin on antibacterial activities. Minimum inhibitory concentrations (MICs) were determined against a panel of reference strains and clinical isolates of bacteria associated with infection in humans and correlated with the DNA gyrase inhibitory activity. The observed trend was rationalised by computational modelling.