2-ethyl-5-(4-methylphenyl)-3-(thiomorpholin-4-yl)-methyl-1-(4-fluorophenyl)-1H-pyrrole | 1198410-74-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-ethyl-5-(4-methylphenyl)-3-(thiomorpholin-4-yl)-methyl-1-(4-fluorophenyl)-1H-pyrrole
• 英文别名: 4-[[2-Ethyl-1-(4-fluorophenyl)-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine；4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
• CAS: 1198410-74-0
• 化学式: C₂₄H₂₇FN₂S
• 分子量: 394.556
• InChiKey: ZDVOERUUFSVSCF-UHFFFAOYSA-N

物化性质

• 熔点：
  165 °C(Solvent: Diethyl ether)
• 沸点：
  515.6±50.0 °C(predicted)
• 密度：
  1.15±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  33.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  硫代吗啉 、 聚合甲醛 、 2-Ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrole 在 溶剂黄146 、 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 反应 1.0h， 以45%的产率得到2-ethyl-5-(4-methylphenyl)-3-(thiomorpholin-4-yl)-methyl-1-(4-fluorophenyl)-1H-pyrrole
  参考文献：
  名称：

  1,5-Diaryl-2-ethyl pyrrole derivatives as antimycobacterial agents: Design, synthesis, and microbiological evaluation

  摘要：

  During the search of novel antitubercular drugs related to BM 212, new diarylpyrroles were designed and synthesized on the basis of a structure-activity relationship analysis of many pyrroles previously described by us. Among them, 1-(4-fluorophenyl)-2-ethyl-3-(thiomorpholin-4-yl)methyl-5-(4-methylphenyl)-1H-pyrrole (2b) proved to be particularly active, with a minimum inhibitory concentration (MIC, expressed as mu g/mL) and a protection index (PI) better than or comparable to those of reference compounds. Also the remaining compounds were very active, although their MIC and PI were in general lower than those of their parent 2-methyl analogues. (C) 2009 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.06.005

文献信息

• NOVEL PYRROLE COMPOUNDS WITH SILICON INCORPORATION
  申请人：COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH

  公开号：US20160115181A1

  公开（公告）日：2016-04-28

  The present invention discloses novel Silicon incorporated pyrrole compounds of Formula I having potential anti-bacterial properties. The invention further discloses a process for synthesis of pyrrole compounds with silicon incorporation of Formula I and to the pharmaceutical composition thereof.

  本发明揭示了一种具有潜在抗菌性能的新型硅掺杂吡咯化合物I的配方。本发明进一步揭示了一种合成硅掺杂吡咯化合物I的过程以及其制药组合物。
• US9657037B2
  申请人：——

  公开号：US9657037B2

  公开（公告）日：2017-05-23