N-(cyclopropylmethyl)-8β-ethyldihydronormorphinone

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 吗啡烷
• 英文名称: N-(cyclopropylmethyl)-8β-ethyldihydronormorphinone
• 英文别名: (4R,4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• 化学式: C₂₂H₂₇NO₃
• 分子量: 353.461
• InChiKey: IVROBNXFSPRFHC-OHAGBZCTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  蒂巴因 在 盐酸 、 copper(l) iodide 、 氢溴酸 、 吡啶盐酸盐 、 碳酸氢钠 、 potassium carbonate 作用下， 以 二氯甲烷 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.25h， 生成 N-(cyclopropylmethyl)-8β-ethyldihydronormorphinone
  参考文献：
  名称：

  Rm values and structure-activity relationship of benzodiazepines

  摘要：

  Quantitative structure-activity relationships (QSAR) have been formulated for the activities of a series of benzodiazepines in rats. The lipophilic character of molecules was expressed by means of the chromatographic Rm values which were very well correlated with experimental or calculated log P values. The ideal lipophilic character for activity of benzodiazepines in the exploratory behavior test is not far from that of compounds acting in the central nervous system as unspecific depressant agents. The results of both the conflict and exploratory behavior studies might support the hypothesis of different sites of action for the antianxiety and sedative effects of benzodiazepines.

  DOI：

  10.1021/jm00176a016

文献信息

• US4272541A
  申请人：——

  公开号：US4272541A

  公开（公告）日：1981-06-09
• Rm values and structure-activity relationship of benzodiazepines
  作者：G. L. Biagi、A. M. Barbaro、M. C. Guerra、M. Babbini、M. Gaiardi、M. Bartoletti、P. A. Borea

  DOI：10.1021/jm00176a016

  日期：1980.2

  Quantitative structure-activity relationships (QSAR) have been formulated for the activities of a series of benzodiazepines in rats. The lipophilic character of molecules was expressed by means of the chromatographic Rm values which were very well correlated with experimental or calculated log P values. The ideal lipophilic character for activity of benzodiazepines in the exploratory behavior test is not far from that of compounds acting in the central nervous system as unspecific depressant agents. The results of both the conflict and exploratory behavior studies might support the hypothesis of different sites of action for the antianxiety and sedative effects of benzodiazepines.