3-methyl-1,7-dioxa-2-aza-spiro[4.4]non-2-en-6-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酯类
• 英文名称: 3-methyl-1,7-dioxa-2-aza-spiro[4.4]non-2-en-6-one
• 英文别名: 3-Methyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one；3-methyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
• 化学式: C₇H₉NO₃
• 分子量: 155.153
• InChiKey: STSDBKJWAQXOPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  47.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-甲烯基丁内酯 、 乙醛肟 在 N-hydroxyiminoyl chloride 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 以72%的产率得到3-methyl-1,7-dioxa-2-aza-spiro[4.4]non-2-en-6-one
  参考文献：
  名称：

  Synthesis of functionalized 2-isoxazolines as three-dimensional fragments for fragment-based drug discovery

  摘要：

  The design of new sp(3) and spiro-enriched fragments has been achieved from 1,3-dipolar cycloaddition between alkenes and chloro-oximes. The selection of reagents was performed to afford a panel of 2-isoxazoline-containing fragments that show desirable three dimensional (3D) characteristics to allow the probing of biologically-relevant chemical space. Principal moments of inertia (PMI) were calculated to evaluate the 3D diversity. The resulting 3D fragments with suitable physicochemical properties, especially a good solubility, will be used to improve the hit rate of our fragment-based screening. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.05.035

文献信息

• Synthesis of functionalized 2-isoxazolines as three-dimensional fragments for fragment-based drug discovery
  作者：Ngoc Chau Tran、Heleen Dhondt、Marion Flipo、Benoit Deprez、Nicolas Willand

  DOI：10.1016/j.tetlet.2015.05.035

  日期：2015.7

  The design of new sp(3) and spiro-enriched fragments has been achieved from 1,3-dipolar cycloaddition between alkenes and chloro-oximes. The selection of reagents was performed to afford a panel of 2-isoxazoline-containing fragments that show desirable three dimensional (3D) characteristics to allow the probing of biologically-relevant chemical space. Principal moments of inertia (PMI) were calculated to evaluate the 3D diversity. The resulting 3D fragments with suitable physicochemical properties, especially a good solubility, will be used to improve the hit rate of our fragment-based screening. (C) 2015 Elsevier Ltd. All rights reserved.