benzyl 3-(diethoxyphosphoryl)-7-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate | 1452510-89-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: benzyl 3-(diethoxyphosphoryl)-7-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
• 英文别名: Benzyl 3-diethoxyphosphoryl-7-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2-carboxylate；benzyl 3-diethoxyphosphoryl-7-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2-carboxylate
• CAS: 1452510-89-2
• 化学式: C₃₅H₄₃F₃NO₆P
• 分子量: 661.698
• InChiKey: JJMHENKJOYVTKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.8
• 重原子数：
  46
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  74.3
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-辛炔 、 benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 benzyl 3-(diethoxyphosphoryl)-7-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate 、 benzyl 3-(diethoxyphosphoryl)-6-hexyl-5-(4-methoxyphenyl)-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
  参考文献：
  名称：

  Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes

  摘要：

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.

  DOI：

  10.1055/s-0033-1339173

文献信息

• Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes
  作者：Sergey Osipov、Maria Zotova、Daria Vorobyeva、Pierre Dixneuf、Christian Bruneau

  DOI：10.1055/s-0033-1339173

  日期：——

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.