(5R,6R)-5-Benzyl-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-1-(4-thiophen-2-yl-butyryl)-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one | 871905-29-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: (5R,6R)-5-Benzyl-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-1-(4-thiophen-2-yl-butyryl)-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one
• CAS: 871905-29-2
• 化学式: C₄₁H₅₃N₃O₈SSi
• 分子量: 776.039
• InChiKey: CSEQJWLZXPTJJZ-FXBDCZLJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.69
• 重原子数：
  54.0
• 可旋转键数：
  18.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  121.24
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (5R,6R)-5-Benzyl-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-1-(4-thiophen-2-yl-butyryl)-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 (5R,6R)-5-Benzyl-6-hydroxy-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-1-(4-thiophen-2-yl-butyryl)-[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：

  (5R,6R)-1,5-Dibenzyl-6-(2-trimethylsilanyl-ethoxymethoxy)-[1,2,4]triazepan-3-one 在 palladium dihydroxide 吡啶 、 氢气 、 sodium hydride 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (5R,6R)-5-Benzyl-2,4-bis-(4-hydroxy-3-methoxy-benzyl)-1-(4-thiophen-2-yl-butyryl)-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