2-[2-(4-chlorophenyl)ethyl]-6,11-dimethoxy-3,4,12,12a-tetrahydro-2H,5H-2,4a-diazanaphthacen-1-one | 1609636-91-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[2-(4-chlorophenyl)ethyl]-6,11-dimethoxy-3,4,12,12a-tetrahydro-2H,5H-2,4a-diazanaphthacen-1-one
• CAS: 1609636-91-0
• 化学式: C₂₆H₂₇ClN₂O₃
• 分子量: 450.965
• InChiKey: IICPICSEKCHCRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.32
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  42.01
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-[2-(4-chlorophenyl)ethyl]-6,11-dimethoxy-3,4,12,12a-tetrahydro-2H,5H-2,4a-diazanaphthacen-1-one 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 以75%的产率得到2-(4-chlorophenethyl)-7,12-dimethoxy-1,3,4,6,13,13a-hexahydro-2H-benzo[g]pyrazino[1,2-b]isoquinoline
  参考文献：
  名称：

  Synthesis of Hexahydropyrazino[1,2-b]isoquinolines as Simplified Saframycin Analogues

  摘要：

  Various hexahydropyrazino[1,2-b]isoquinolines were synthesised as simplified saframycin analogues. Construction of this core proceeded through a tetrahydroisoquinoline synthesis followed by acylation/alkylation of the tetrahydroisoquinoline nitrogen and subsequent ring closure using various aliphatic and aromatic amines. The resulting piperazinones were reacted with LiAlH4 or LiAlH(OEt)(3) to synthesise further analogues.

  DOI：

  10.1055/s-0033-1340070
• 作为产物：
  描述：

  2,3-bis(bromomethyl)-1,4-dimethoxynaphthalene 在 四丁基硫酸氢铵 、 potassium carbonate 、 potassium hydroxide 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 49.0h， 生成 2-[2-(4-chlorophenyl)ethyl]-6,11-dimethoxy-3,4,12,12a-tetrahydro-2H,5H-2,4a-diazanaphthacen-1-one
  参考文献：
  名称：

  Synthesis of Hexahydropyrazino[1,2-b]isoquinolines as Simplified Saframycin Analogues

  摘要：

  Various hexahydropyrazino[1,2-b]isoquinolines were synthesised as simplified saframycin analogues. Construction of this core proceeded through a tetrahydroisoquinoline synthesis followed by acylation/alkylation of the tetrahydroisoquinoline nitrogen and subsequent ring closure using various aliphatic and aromatic amines. The resulting piperazinones were reacted with LiAlH4 or LiAlH(OEt)(3) to synthesise further analogues.

  DOI：

  10.1055/s-0033-1340070