6-(4-benzylpiperidin-1-yl)-4-chloro-2-phenyl-2,5-diazabicyclo<2.2.2>oct-5-en-3-one | 139268-48-7

• 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: 6-(4-benzylpiperidin-1-yl)-4-chloro-2-phenyl-2,5-diazabicyclo<2.2.2>oct-5-en-3-one
• 英文别名: 6-(4-benzylpiperidin-1-yl)-4-chloro-2-phenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-one
• CAS: 139268-48-7
• 化学式: C₂₄H₂₆ClN₃O
• 分子量: 407.943
• InChiKey: ACXOSZRBADBQRD-UHFFFAOYSA-N

物化性质

• 沸点：
  632.2±55.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.48
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  35.91
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  4-苄基哌啶 、 4,6-dichloro-2-phenyl-2,5-diazabicyclo<2.2.2>oct-5-en-3-one 以 甲苯 为溶剂， 反应 48.0h， 以84%的产率得到6-(4-benzylpiperidin-1-yl)-4-chloro-2-phenyl-2,5-diazabicyclo<2.2.2>oct-5-en-3-one
  参考文献：
  名称：

  Cycloadducts of ethene with 2(1H)-pyrazinones functionalisation and reduction to 2,5-diazabicyclo[2.2.2]octan-3-ones.

  摘要：

  The title compounds 4 were prepared via Diels-Alder reaction of 3,5-dichloro-2(1H)-pyrazinones 1 with ethene, followed by catalytic reduction of the iminochloride group generated in the cycloadducts 2. Substitution of the iminochloride group with various nucleophiles afforded the 6-functionalised analogues of 2. Their reduction can lead to 6-substituted derivatives of compounds 4. One example is given.

  DOI：

  10.1016/s0040-4020(01)96215-5

文献信息

• Cycloadducts of ethene with 2(1H)-pyrazinones functionalisation and reduction to 2,5-diazabicyclo[2.2.2]octan-3-ones.
  作者：Patrick K. Loosen、Masoumeh F. Khorasani、Suzanne M. Toppet、Georges J. Hoornaert

  DOI：10.1016/s0040-4020(01)96215-5

  日期：1991.11

  The title compounds 4 were prepared via Diels-Alder reaction of 3,5-dichloro-2(1H)-pyrazinones 1 with ethene, followed by catalytic reduction of the iminochloride group generated in the cycloadducts 2. Substitution of the iminochloride group with various nucleophiles afforded the 6-functionalised analogues of 2. Their reduction can lead to 6-substituted derivatives of compounds 4. One example is given.