3-hydroxy-5a,6,7,8-tetrahydro-10H-isoxazolo[4',5':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazin-10-one | 1315316-75-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 3-hydroxy-5a,6,7,8-tetrahydro-10H-isoxazolo[4',5':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazin-10-one
• CAS: 1315316-75-6
• 化学式: C₁₂H₁₀N₂O₄
• 分子量: 246.222
• InChiKey: MDNUMKNTPAWKMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  75.8
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-hydroxy-5a,6,7,8-tetrahydro-10H-isoxazolo[4',5':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazin-10-one 、 碘乙烷 在 potassium carbonate 作用下， 反应 18.0h， 以50%的产率得到2-ethyl-5a,6,7,8-tetrahydro-2H-isoxazolo[4',5':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazine-3,10-dione
  参考文献：
  名称：

  Benzoxazinones as potent positive allosteric AMPA receptor modulators: Part I

  摘要：

  AMPA receptors (AMPARs) are an increasingly important therapeutic target in the CNS. Aniracetam, the first identified potentiator of AMPARs, led to the rigid and more potent CX614. This lead molecule was optimized in order to increase affinity towards the AMPA receptor. The substitution of the dioxine with a benzoxazinone ring system increased the activity and allowed further investigation of the sidechain SAR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.026
• 作为产物：
  描述：

  在 盐酸 、 羟胺 、 sodium hydroxide 作用下， 反应 4.25h， 生成 3-hydroxy-5a,6,7,8-tetrahydro-10H-isoxazolo[4',5':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazin-10-one
  参考文献：
  名称：

  Benzoxazinones as potent positive allosteric AMPA receptor modulators: Part I

  摘要：

  AMPA receptors (AMPARs) are an increasingly important therapeutic target in the CNS. Aniracetam, the first identified potentiator of AMPARs, led to the rigid and more potent CX614. This lead molecule was optimized in order to increase affinity towards the AMPA receptor. The substitution of the dioxine with a benzoxazinone ring system increased the activity and allowed further investigation of the sidechain SAR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.026