methyl [(1R,7aR)-7a-methyl-5-oxo-2,3,5,6,77a-hexahydro-1H-inden-1-yl]acrylate | 260048-88-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl [(1R,7aR)-7a-methyl-5-oxo-2,3,5,6,77a-hexahydro-1H-inden-1-yl]acrylate
• CAS: 260048-88-2
• 化学式: C₁₄H₁₈O₃
• 分子量: 234.295
• InChiKey: ZBIWGMPUSCVSIB-QMTHXVAHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.42
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  肼甲酰亚胺酰胺一氯化氢 、 methyl [(1R,7aR)-7a-methyl-5-oxo-2,3,5,6,77a-hexahydro-1H-inden-1-yl]acrylate 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 0.75h， 生成 methyl [(1R,7aR)-5-guanylhydrazono-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl]acrylate 、 methyl [(1R,7aR)-5-guanylhydrazono-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl]acrylate
  参考文献：
  名称：

  Synthesis and inotropic activity of hydroindene derivatives

  摘要：

  A synthetic approach to hydroindenic inotropic agents has been developed, starting from enantiopure Hajos-Parrish (1), Hajos-Wiechert (2), and related diketones. Their transformation: into C-l formyl derivatives and other subsequent synthetic targets is described. The results of the thermodynamic equilibration between both epimers of each formyl derivative are analysed. The inotropic activities of selected compounds on right and left atrial preparations are also evaluated and discussed. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00251-5
• 作为产物：
  描述：

  (7aR)-1-hydroxymethyl-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one 在 4 A molecular sieve 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 、 苯 为溶剂， 反应 3.5h， 生成 methyl [(1R,7aR)-7a-methyl-5-oxo-2,3,5,6,77a-hexahydro-1H-inden-1-yl]acrylate
  参考文献：
  名称：

  Synthesis and inotropic activity of hydroindene derivatives

  摘要：

  A synthetic approach to hydroindenic inotropic agents has been developed, starting from enantiopure Hajos-Parrish (1), Hajos-Wiechert (2), and related diketones. Their transformation: into C-l formyl derivatives and other subsequent synthetic targets is described. The results of the thermodynamic equilibration between both epimers of each formyl derivative are analysed. The inotropic activities of selected compounds on right and left atrial preparations are also evaluated and discussed. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00251-5