2-(methyl(2-((1-(3-methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1,1-dioxidoisothiazolidin-4-yl)amino)ethyl pyrazine-2-carboxylate | 1333143-64-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(methyl(2-((1-(3-methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1,1-dioxidoisothiazolidin-4-yl)amino)ethyl pyrazine-2-carboxylate
• CAS: 1333143-64-8
• 化学式: C₂₂H₂₇N₇O₄S
• 分子量: 485.567
• InChiKey: PFWHZCQBCSTGPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.73
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  123.41
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  2-(prop-2-yn-1-yl)-2,3-dihydroisothiazole 1,1-dioxide 在 copper(l) iodide 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 2-(methyl(2-((1-(3-methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1,1-dioxidoisothiazolidin-4-yl)amino)ethyl pyrazine-2-carboxylate
  参考文献：
  名称：

  Triazole-Containing Isothiazolidine 1,1-Dioxide Library Synthesis: One-Pot, Multi-Component Protocols for Small Molecular Probe Discovery

  摘要：

  The construction of two libraries of triazole-containing isothiazolidine 1,1-dioxides is reported utilizing either a one-pot click/aza-Michael or click/OACC esterification protocol. One core dihydroisothiazole 1,1-dioxide scaffold was prepared rapidly on multigram scale via ring-closing metathesis (RCM) and was subjected to a one-pot multicomponent click/aza-Michael protocol with an array of amines and azides for the generation of a 180-member triazole-containing isothiazolidine 1,1-dioxide library. Alternatively; three daughter scaffolds were generated via the aza-Michael Of three, amino alcohols, followed by a one-pot, multicomponent dick/esterification protocol utilizing a ring-opening metathesis polymerization (ROMP)-derived coupling reagent, oligomeric alkyl carbodiimide (OACC) to generate a 41-member library of triazole-Containing isothiazole 1,1-dioxides.

  DOI：

  10.1021/co200093c