Ethyl 1-bromo-4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate | 1443358-34-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Ethyl 1-bromo-4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate
• CAS: 1443358-34-6
• 化学式: C₁₄H₁₃BrN₂O₂S
• 分子量: 353.239
• InChiKey: CIXLLWRCEKSSRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  68.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  Ethyl 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 反应 8.0h， 生成 Ethyl 1-bromo-4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate
  参考文献：
  名称：

  Development of a novel class of pyrrolo-[1,2,5]benzothiadiazepine derivatives as potential anti-schistosomal agents

  摘要：

  Analogues of pyrrolo-[1,2,5]benzothiadiazepine were prepared and evaluated against Schistosoma japonica. The biological data revealed that most benzothiazepine derivatives show anti-schistosomal activity to some extent, while alpha-chloronation of the title compound and another bioisosteric derivative pyrrolo[1,2,5]benzodiazepine displayed the most distinct worm killing activity. This study proved that benzodiazepine may serve as a novel structural skeleton for the development of anti-schistosomal agents. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.085