9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3c-carbonitrile | 23129-65-9

• 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: 9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3c-carbonitrile
• 英文别名: (3R,11bR)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3-carbonitrile
• CAS: 23129-65-9；67025-63-2；67025-64-3
• 化学式: C₁₅H₁₈N₂O₃
• 分子量: 274.32
• InChiKey: HVKXTOXIHFLWPV-AAEUAGOBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.53
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  54.72
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3c-carbonitrile 在 盐酸 作用下， 以 水 为溶剂， 生成 9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3c-carboxylic acid ethylamide
  参考文献：
  名称：

  A series of hexahydro[1,4]oxazino[3,4-a]isoquinolines as potential neuroleptics

  摘要：

  The synthesis and stereochemistry of trans-N,N-diethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro[1,4]oxazino[3,4-a]isoquinoline-3-carboxamide hydrochloride (16) and a series of analogues are described. 16 and its (+) isomer had neuroleptic properties in the Sidman avoidance test in gerbils. A few closely related amides of the trans series were active but cis amides were inactive as neuroleptics.

  DOI：

  10.1021/jm00206a013
• 作为产物：
  描述：

  2-Hydroxy-3-(2-(3,4-dimethoxyphenyl)-aethylamino)propionamid 生成 9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-a]isoquinoline-3c-carbonitrile
  参考文献：
  名称：

  A series of hexahydro[1,4]oxazino[3,4-a]isoquinolines as potential neuroleptics

  摘要：

  The synthesis and stereochemistry of trans-N,N-diethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro[1,4]oxazino[3,4-a]isoquinoline-3-carboxamide hydrochloride (16) and a series of analogues are described. 16 and its (+) isomer had neuroleptic properties in the Sidman avoidance test in gerbils. A few closely related amides of the trans series were active but cis amides were inactive as neuroleptics.

  DOI：

  10.1021/jm00206a013