5-((1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2,3-diethyl-1,2,3,5-thiatriazolidin-4-one 1,1-dioxide | 1217341-91-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-((1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2,3-diethyl-1,2,3,5-thiatriazolidin-4-one 1,1-dioxide
• CAS: 1217341-91-7
• 化学式: C₁₅H₁₉ClN₆O₃S
• 分子量: 398.873
• InChiKey: PWOVNGYCEULXBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.72
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  91.64
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2,3-diethyl-5-(prop-2-yn-1-yl)-1,2,3,5-thiatriazolidin-4-one 1,1-dioxide 、 1-(叠氮甲基)-3-氯苯 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 以75%的产率得到5-((1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2,3-diethyl-1,2,3,5-thiatriazolidin-4-one 1,1-dioxide
  参考文献：
  名称：

  Utilization of the 1,2,3,5-thiatriazolidin-3-one 1,1-dioxide scaffold in the design of potential inhibitors of human neutrophil proteinase 3

  摘要：

  The S' subsites of human neutrophil proteinase 3 (Pr 3) were probed by constructing diverse libraries of compounds based on the 1,2,3,5-thiatriazolidin-3-one 1,1-dioxide using combinational and click chemistry methods. The multiple points of diversity embodied in the heterocyclic scaffold render it well-suited to the exploration of the S' subsites of Pr 3. Molecular modeling studies suggest that further exploration of the S' subsites of Pr 3 using the aforementioned heterocyclic scaffold may lead to the identification of highly selective, reversible competitive inhibitors of Pr 3. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.057