(S)-3,4-dimethoxybenzoic acid 9-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-ylamino)nonyl ester | 1421022-18-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: (S)-3,4-dimethoxybenzoic acid 9-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-ylamino)nonyl ester
• 英文别名: 9-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]nonyl 3,4-dimethoxybenzoate
• CAS: 1421022-18-5
• 化学式: C₂₇H₃₈N₂O₅
• 分子量: 470.609
• InChiKey: PDJKHSLHCUMATD-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  34
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  85.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,9-二溴壬烷 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 作用下， 以 甲醇 、 丙酮 、 甲苯 为溶剂， 反应 43.0h， 生成 (S)-3,4-dimethoxybenzoic acid 9-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-ylamino)nonyl ester
  参考文献：
  名称：

  Design, synthesis and evaluation of novel heterodimers of donepezil and huperzine fragments as acetylcholinesterase inhibitors

  摘要：

  Four series of novel heterodimers comprised of donepezil and huperzine A (HupA) fragments were designed, synthesized, and evaluated in search of potent acetylcholinesterase (AChE) inhibitors as potential therapeutic treatment for Alzheimer's disease. Heterodimers comprised of dimethoxyindanone (from donepezil), hupyridone (from HupA), and connected with a multimethylene linker, were identified as potent and selective inhibitors of AChE. Diastereomeric heterodimers (RS,S)-17b (with a tetramethylene linker) exhibited the highest potency of inhibition towards AChE with an IC50 value of 9 nM and no detectable inhibitory effect on butyrylcholinesterase at 1 mM. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.11.044