| 1107611-57-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1107611-57-3
• 化学式: C₂₃H₃₀FN₅O₅
• 分子量: 475.52
• InChiKey: CEIRHUCYUHQELB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.87
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  117.0
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 9-[(dimethylamino)methyl]N-(4-fluorobenzyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidine-2-carboxamide
  参考文献：
  名称：

  Routes to HIV-integrase inhibitors: efficient synthesis of bicyclic pyrimidones by ring expansion or amination at a benzylic position

  摘要：

  Ring expansion of [6,6] bicyclic pyrimidones led, through an aziridinium intermediate, to potent HIV-integrase inhibitors with a [7,6] core. A more flexible and diversity-oriented synthesis of functionalized pyrimidohexahydrodiazepines was then developed; the key benzylic substituent was introduced in one pot by using sequentially DDQ and BnMeNH. Both synthetic routes are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.10.119
• 作为产物：
  描述：

  tert-butyl 2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-9-{[(methylsulfonyl)oxy]methyl}-4-oxo-4,6,7,9-tetrahydro-8H-pyrazino[1,2-a]pyrimidine-8-carboxylate 、 二甲胺 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Routes to HIV-integrase inhibitors: efficient synthesis of bicyclic pyrimidones by ring expansion or amination at a benzylic position

  摘要：

  Ring expansion of [6,6] bicyclic pyrimidones led, through an aziridinium intermediate, to potent HIV-integrase inhibitors with a [7,6] core. A more flexible and diversity-oriented synthesis of functionalized pyrimidohexahydrodiazepines was then developed; the key benzylic substituent was introduced in one pot by using sequentially DDQ and BnMeNH. Both synthetic routes are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.10.119