N-Ethyl-N-(2-methyl-allyl)-4-[((1R,3R,5S)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzamide | 287720-79-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-Ethyl-N-(2-methyl-allyl)-4-[((1R,3R,5S)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzamide
• CAS: 287720-79-0
• 化学式: C₂₇H₃₅N₃O
• 分子量: 417.594
• InChiKey: IBOBKBPWIZGXBP-GPOLMCQNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.49
• 重原子数：
  31.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  26.79
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-Ethyl-N-(2-methyl-allyl)-4-[((1R,3R,5S)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzamide 在 1-氯乙基氯甲酸酯 、 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Synthesis and binding affinities of 4-diarylaminotropanes, a new class of delta opioid agonists

  摘要：

  A series of 4-diarylaminotropanes has been prepared. Both endo and exo diastereomeric forms bound to the delta opioid receptor but the endo isomers were more potent and selective versus the mu opioid receptor than the exo isomers. The most potent delta opioid agonist (14) exhibited a delta opioid K-i of 0.2 nM and was 860-fold selective over mu. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00182-7
• 作为产物：
  描述：

  endo-3-(N-phenylamino)tropane 在 盐酸 、 tris-(dibenzylideneacetone)dipalladium(0) 、 三叔丁基膦 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 生成 N-Ethyl-N-(2-methyl-allyl)-4-[((1R,3R,5S)-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzamide
  参考文献：
  名称：

  Synthesis and binding affinities of 4-diarylaminotropanes, a new class of delta opioid agonists

  摘要：

  A series of 4-diarylaminotropanes has been prepared. Both endo and exo diastereomeric forms bound to the delta opioid receptor but the endo isomers were more potent and selective versus the mu opioid receptor than the exo isomers. The most potent delta opioid agonist (14) exhibited a delta opioid K-i of 0.2 nM and was 860-fold selective over mu. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00182-7