(5R,6R)-1-(3-Benzo[1,3]dioxol-5-yl-propionyl)-5-benzyl-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one | 871905-81-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: (5R,6R)-1-(3-Benzo[1,3]dioxol-5-yl-propionyl)-5-benzyl-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one
• CAS: 871905-81-6
• 化学式: C₂₇H₃₇N₃O₆Si
• 分子量: 527.693
• InChiKey: HDSFRUCKMFSQEU-RCZVLFRGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.71
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  98.36
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (5R,6R)-1-(3-Benzo[1,3]dioxol-5-yl-propionyl)-5-benzyl-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one 在 盐酸 、 sodium hydride 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (5R,6R)-1-(3-Benzo[1,3]dioxol-5-yl-propionyl)-5-benzyl-6-hydroxy-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-[1,2,4]triazepan-3-one
  参考文献：
  名称：

  Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains

  摘要：

  As part of our efforts to identify potent HIV-1 protease inhibitors that are active against resistant viral strains, structural modification of the azacyclic urea (I) was undertaken by incorporating acyl groups as P(1)' ligands. The extensive SAR study has yielded a series of N-acyl azacyclic ureas (II), which are highly potent against both wild-type and multiple PI-resistant viral strains.

  DOI：

  10.1016/j.bmcl.2005.08.093
• 作为产物：
  描述：

  2-(三甲基硅烷基)乙氧甲基氯 在 palladium dihydroxide 、 palladium on activated charcoal 吡啶 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 150.0h， 生成 (5R,6R)-1-(3-Benzo[1,3]dioxol-5-yl-propionyl)-5-benzyl-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one
  参考文献：
  名称：

  Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains

  摘要：

  As part of our efforts to identify potent HIV-1 protease inhibitors that are active against resistant viral strains, structural modification of the azacyclic urea (I) was undertaken by incorporating acyl groups as P(1)' ligands. The extensive SAR study has yielded a series of N-acyl azacyclic ureas (II), which are highly potent against both wild-type and multiple PI-resistant viral strains.

  DOI：

  10.1016/j.bmcl.2005.08.093