4-[[2-Ethyl-5-(4-fluorophenyl)-1-phenyl-pyrrol-3-yl]methyl]thiomorpholine | 1198410-76-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-[[2-Ethyl-5-(4-fluorophenyl)-1-phenyl-pyrrol-3-yl]methyl]thiomorpholine
• 英文别名: 4-[[2-ethyl-5-(4-fluorophenyl)-1-phenylpyrrol-3-yl]methyl]thiomorpholine
• CAS: 1198410-76-2
• 化学式: C₂₃H₂₅FN₂S
• 分子量: 380.529
• InChiKey: PDSWZHVMHKGLBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 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-5-(4-fluorophenyl)-1-phenylpyrrole 在 溶剂黄146 、 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 反应 1.0h， 生成 4-[[2-Ethyl-5-(4-fluorophenyl)-1-phenyl-pyrrol-3-yl]methyl]thiomorpholine
  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

• 1,5-Diaryl-2-ethyl pyrrole derivatives as antimycobacterial agents: Design, synthesis, and microbiological evaluation
  作者：Mariangela Biava、Giulio C. Porretta、Giovanna Poce、Alessandro De Logu、Rita Meleddu、Edda De Rossi、Fabrizio Manetti、Maurizio Botta

  DOI：10.1016/j.ejmech.2009.06.005

  日期：2009.11

  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.