4-Benzo[1,3]dioxol-5-yl-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carboxylic acid 4-nitro-phenyl ester | 263358-29-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 4-Benzo[1,3]dioxol-5-yl-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carboxylic acid 4-nitro-phenyl ester
• CAS: 263358-29-8
• 化学式: C₂₀H₁₃N₃O₉
• 分子量: 439.338
• InChiKey: FGCBMEVAPQNYMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  32.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  146.54
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3-[4-methoxycarbonyl-4-phenyl piperidin-1-yl]propylamine 、 4-Benzo[1,3]dioxol-5-yl-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carboxylic acid 4-nitro-phenyl ester 以 四氢呋喃 为溶剂， 生成 1-{3-[(4-Benzo[1,3]dioxol-5-yl-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carbonyl)-amino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis and evaluation of furo[3,4- d ]pyrimidinones as selective α 1a -adrenergic receptor antagonists

  摘要：

  Furo[3,4-d]pyrimidinones were found to be metabolites of dihydropyrimidinones such as 1a-b that are subtype-selective antagonists of the alpha(1a)-adrenergic receptor. A versatile synthesis that provides access to furo[3,4-d]pyrimidinones in high yield and in enantiomerically pure forms is described along with structure-activity relationships in the series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00653-8
• 作为产物：
  描述：

  6-Benzo[1,3]dioxol-5-yl-4-bromomethyl-2-oxo-3,6-dihydro-2H-pyrimidine-1,5-dicarboxylic acid 5-methyl ester 1-(4-nitro-phenyl) ester 生成 4-Benzo[1,3]dioxol-5-yl-2,5-dioxo-1,2,5,7-tetrahydro-4H-furo[3,4-d]pyrimidine-3-carboxylic acid 4-nitro-phenyl ester
  参考文献：
  名称：

  Synthesis and evaluation of furo[3,4- d ]pyrimidinones as selective α 1a -adrenergic receptor antagonists

  摘要：

  Furo[3,4-d]pyrimidinones were found to be metabolites of dihydropyrimidinones such as 1a-b that are subtype-selective antagonists of the alpha(1a)-adrenergic receptor. A versatile synthesis that provides access to furo[3,4-d]pyrimidinones in high yield and in enantiomerically pure forms is described along with structure-activity relationships in the series. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00653-8