endo-6-Acetyl-5,8-epoxy-5,6,7,8-tetrahydro-3-<2-<4-(2-methoxyphenyl)piperazin-1-yl>ethyl>-1-methyl-2,4-dioxo-1H,3H-quinazoline | 131067-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: endo-6-Acetyl-5,8-epoxy-5,6,7,8-tetrahydro-3-<2-<4-(2-methoxyphenyl)piperazin-1-yl>ethyl>-1-methyl-2,4-dioxo-1H,3H-quinazoline
• CAS: 131067-97-5
• 化学式: C₂₄H₃₀N₄O₅
• 分子量: 454.526
• InChiKey: YWQHQODAKYGAKZ-GTCCEBARSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  86.01
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  endo-6-Acetyl-5,8-epoxy-5,6,7,8-tetrahydro-3-<2-<4-(2-methoxyphenyl)piperazin-1-yl>ethyl>-1-methyl-2,4-dioxo-1H,3H-quinazoline 在 硫酸 作用下， 反应 0.5h， 以43%的产率得到3-<2-<4-(2-Methoxyphenyl)piperazin-1-yl>ethyl>-1-methyl-7-(3-oxobut-1-yl)furo<3,4-d>pyrimidine-2,4-dione
  参考文献：
  名称：

  Investigations into a mild Diels-Alder approach to 6-substituted quinazoline-2,4-dione derivatives

  摘要：

  Furo[3,4-d]pyrimidine-2,4-dione (2) has been reacted with a number of dienophiles to give the Diels-Alder adducts such as 3 and 4 under very mild reaction conditions. Methyl acrylate gives only two regioisomeric endo products which have been isolated and characterized. Other dienophiles give mixtures of endo and exo products as well as of regioisomers. The product ratios were determined by high field H-1 NMR analysis. These adducts are dehydrated by treatment with acid to form some novel quinazoline-2,4-dione derivatives.

  DOI：

  10.1021/jo00001a046
• 作为产物：
  描述：

  1-methyl-3-<2-<4-(2-methoxyphenyl)piperazin-1-yl>ethyl>furo<3,4-d>-pyrimidine-2,4-dione 、 丁烯酮 以 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以54%的产率得到endo-6-Acetyl-5,8-epoxy-5,6,7,8-tetrahydro-3-<2-<4-(2-methoxyphenyl)piperazin-1-yl>ethyl>-1-methyl-2,4-dioxo-1H,3H-quinazoline
  参考文献：
  名称：

  Investigations into a mild Diels-Alder approach to 6-substituted quinazoline-2,4-dione derivatives

  摘要：

  Furo[3,4-d]pyrimidine-2,4-dione (2) has been reacted with a number of dienophiles to give the Diels-Alder adducts such as 3 and 4 under very mild reaction conditions. Methyl acrylate gives only two regioisomeric endo products which have been isolated and characterized. Other dienophiles give mixtures of endo and exo products as well as of regioisomers. The product ratios were determined by high field H-1 NMR analysis. These adducts are dehydrated by treatment with acid to form some novel quinazoline-2,4-dione derivatives.

  DOI：

  10.1021/jo00001a046