4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1-methylpiperazinium chloride

• 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: 4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1-methylpiperazinium chloride
• 英文别名: fleroxacin hydrochloride；6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxoquinoline-3-carboxylic acid hydrochloride；6,8-Difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylic acid;chloride；6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylic acid;chloride
• 化学式: C₁₇H₁₈F₃N₃O₃*ClH
• 分子量: 405.804
• InChiKey: HKFZCDVQUWJWNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.12
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  64.1
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  氟罗沙星 在 盐酸 作用下， 以 水 为溶剂， 反应 76.0h， 生成 4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1-methylpiperazinium chloride
  参考文献：
  名称：

  Fleroxacin hydrochloride hydrate

  摘要：

  In the structure of the title compound, 4-[3-carboxy-6,8difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1- methylpiperazinium chloride hydrate, C17H19F3N3O3+.Cl-.-H2O, the quinoline and its substituents, except for the fluoroethyl group, are coplanar, while the piperazinium moiety exists in a chair form. There are pi-pi-stacking interactions between the quinoline rings, and intra- and intermolecular hydrogen bonds in the crystal.

  DOI：

  10.1107/s0108270102014968

文献信息

• Quinoline carboxylic acid derivatives and process for the preparation
  申请人：Kyorin Seiyaku Kabushiki Kaisha

  公开号：US04398029A1

  公开（公告）日：1983-08-09

  This invention relates to new compounds of value as antibacterial agent. More particularly, it relates to quinoline carboxylic acid derivatives, the hydrates and the salts thereof.

  这项发明涉及作为抗菌剂有价值的新化合物。更具体地说，涉及喹啉羧酸衍生物，其水合物和盐。
• IRIKURA, TSUTOMU;MURAYAMA, SATOSHI;KOGA, HIROSHI
  作者：IRIKURA, TSUTOMU、MURAYAMA, SATOSHI、KOGA, HIROSHI

  DOI：——

  日期：——
• US4398029A
  申请人：——

  公开号：US4398029A

  公开（公告）日：1983-08-09
• Fleroxacin hydrochloride hydrate
  作者：Xiang-Jun Zheng、Hui-Chun Zhao、Lin-Pei Jin

  DOI：10.1107/s0108270102014968

  日期：2002.10.15

  In the structure of the title compound, 4-[3-carboxy-6,8difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1- methylpiperazinium chloride hydrate, C17H19F3N3O3+.Cl-.-H2O, the quinoline and its substituents, except for the fluoroethyl group, are coplanar, while the piperazinium moiety exists in a chair form. There are pi-pi-stacking interactions between the quinoline rings, and intra- and intermolecular hydrogen bonds in the crystal.