8-<4-(o-methoxyphenyl)-1-piperazinyltetramethylene>-8-azaspiro<4,5>decane-7,9-dione | 21103-03-7

• 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: 8-<4-(o-methoxyphenyl)-1-piperazinyltetramethylene>-8-azaspiro<4,5>decane-7,9-dione
• 英文别名: MJ 7378；8-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-8-aza-spiro[4.5]decane-7,9-dione；8-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
• CAS: 21103-03-7
• 化学式: C₂₄H₃₅N₃O₃
• 分子量: 413.56
• InChiKey: RJNTXRMRYBQFCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  53.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(2-甲氧苯基)哌嗪 、 8-(4-溴丁基)-8-氮杂螺[4.5]癸烷-7,9-二酮 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 8-<4-(o-methoxyphenyl)-1-piperazinyltetramethylene>-8-azaspiro<4,5>decane-7,9-dione
  参考文献：
  名称：

  The design and preparation of metabolically protected new arylpiperazine 5-HT1A ligands

  摘要：

  New arylpiperazines related to buspirone, gepirone and NAN-190 were designed and screened in silico for their 5-HT1A affinity and potential sites of metabolism by human cytochrome P450 (CYP3A4). Modifications to these structures were assessed in silico for their influence on both 5HT(1A) affinity and metabolism. Selected new molecules were synthesized and purified in a parallel chemistry approach to determine structure activity relationships (SARs). The resulting molecules were assessed in vitro for their 5HT(1A) affinity and half-life in a heterologously expressed human CYP3A4 assay. Molecular features responsible for 5-HT1A affinity and CYP3A4 stability are described. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.045