5-(4-methoxybenzyl)-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione | 867339-47-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 5-(4-methoxybenzyl)-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
• 英文别名: 5-[(4-Methoxyphenyl)methyl]-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione；5-[(4-methoxyphenyl)methyl]-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
• CAS: 867339-47-7
• 化学式: C₁₅H₁₈N₂O₃
• 分子量: 274.32
• InChiKey: HPDNIGLQQJYZAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-(4-methoxybenzyl)-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione 在 盐酸 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 生成 rac-(2S,5S)-methyl 5-benzoylamino-1-(4-methoxybenzyl)-5-methyl-6-oxo-2-piperidinecarboxylate
  参考文献：
  名称：

  Structure based design of simplified analogues of insect kinins

  摘要：

  Based on a receptor interaction model, simplified analogues of insect kinins were prepared. The compounds were templated on a conformationally restricted amino piperidinone carboxylate scaffold. The conformation of the analogues was studied by NMR and the biological activity of the compounds was tested in a bio-assay. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.07.085
• 作为产物：
  描述：

  1-(4-methoxybenzyl)-5-chloro-3-methylpyrazin-2-(1H)-one 在 air moisture 作用下， 以 甲苯 为溶剂， 145.0 ℃ 、3.55 MPa 条件下， 反应 20.0h， 生成 5-(4-methoxybenzyl)-1-methyl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
  参考文献：
  名称：

  Structure based design of simplified analogues of insect kinins

  摘要：

  Based on a receptor interaction model, simplified analogues of insect kinins were prepared. The compounds were templated on a conformationally restricted amino piperidinone carboxylate scaffold. The conformation of the analogues was studied by NMR and the biological activity of the compounds was tested in a bio-assay. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.07.085