丁螺环酮杂质1(6-羟基丁螺环酮内酯) | 125498-83-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 丁螺环酮杂质1(6-羟基丁螺环酮内酯)
• 英文名称: Q9RS6A69ZC
• 英文别名: 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide
• CAS: 125498-83-1
• 化学式: C₂₁H₃₁N₅O₃
• 分子量: 401.509
• InChiKey: VHKICJPCWOXGCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  87.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  6-羟基-8-[4-(嘧啶-2-基)-1-哌嗪基丁基]-8-氮杂螺[4,5]癸烷-7,9-二酮 在 盐酸 作用下， 以 甲基叔丁基醚 、 水 为溶剂， 生成 丁螺环酮杂质1(6-羟基丁螺环酮内酯)
  参考文献：
  名称：

  Development and Scale-Up of Three Consecutive Continuous Reactions for Production of 6-Hydroxybuspirone

  摘要：

  This paper describes the development of a continuous, high yielding, and scalable enolization, oxidation, and quench process for the hydroxylation of the azapirone psychtropic agent buspirone to afford 6-hydroxybuspirone (6-hydroxy-8-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione). Two feed streams were reacted continuously using an in-line static mixer followed by oxidation in a continuous flow trickle-bed reactor. The laboratory reactor operation was demonstrated at steady state for over 40 h. The process was scaled up using both volumetric (enotization) and numbering-up (oxidation) scale-up strategies. A pilot-plant reactor was developed and successfully implemented in a three-batch campaign (47 kg input per batch).

  DOI：

  10.1021/op800079u