2,3-diethyl-1,2,3,5-thiatriazolidin-4-one-1,1-dioxide | 1217341-60-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 2,3-diethyl-1,2,3,5-thiatriazolidin-4-one-1,1-dioxide
• 英文别名: 2,3-Diethyl-1,1-dioxo-1,2,3,5-thiatriazolidin-4-one；2,3-diethyl-1,1-dioxo-1,2,3,5-thiatriazolidin-4-one
• CAS: 1217341-60-0
• 化学式: C₅H₁₁N₃O₃S
• 分子量: 193.227
• InChiKey: JEEHDYDAIXUPQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  78.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,3-diethyl-1,2,3,5-thiatriazolidin-4-one-1,1-dioxide 、 3-(N-boc-氨基)苄醇 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 以30%的产率得到tert-butyl (3-((2,3-diethyl-1,1-dioxido-4-oxo-1,2,3,5-thiatriazolidin-5-yl)methyl)phenyl)carbamate
  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
• 作为产物：
  描述：

  氯磺酰异氰酸酯 、 1,2-diethylhydrazine dihydrochloride 在 三乙胺 、 盐酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 0.33h， 以33%的产率得到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

文献信息

• 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
  作者：Dengfeng Dou、Guijia He、Yi Li、Zhong Lai、Liuqing Wei、Kevin R. Alliston、Gerald H. Lushington、David M. Eichhorn、William C. Groutas

  DOI：10.1016/j.bmc.2009.12.057

  日期：2010.2

  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.