(3S,3aS,5aR,9aR,9bS)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-3-(1,1-dimethylethoxy)-7-hydroxy-3a-methyl-1H-cyclopenta[a]naphthalene-8-carboxylic acid methyl ester

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基酸
• 英文名称: (3S,3aS,5aR,9aR,9bS)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-3-(1,1-dimethylethoxy)-7-hydroxy-3a-methyl-1H-cyclopenta[a]naphthalene-8-carboxylic acid methyl ester
• 英文别名: (3S,3aS,5aR,9aR,9bS)-2,3,3a,4,5,5a,6,9,9a,9b-Decahydro-3-(1,1-dimethylethoxy)-7-hydroxy-3a-methyl-1H-cyclopenta[a]naphthalene-8-carboxylic acid methyl ester；methyl (3S,3aS,5aR,9aR,9bS)-7-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
• 化学式: C₂₀H₃₂O₄
• 分子量: 336.472
• InChiKey: INHMDVWQAICJLO-TVCXPFHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (3S,3aS,5aR,9aR,9bS)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-3-(1,1-dimethylethoxy)-7-hydroxy-3a-methyl-1H-cyclopenta[a]naphthalene-8-carboxylic acid methyl ester 、 丁烯酮 在 aluminum oxide 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以81.818%的产率得到
  参考文献：
  名称：

  US2014/275241

  摘要：

  公开号：
• 作为产物：
  描述：

  碳酸二甲酯 、 <3S-(3α,3aα,5aβ,9aα,9bβ)>-3-(1,1-dimethylethoxy)-dodecahydro-3a-methyl-7H-benzinden-7-one 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 14.5h， 以68%的产率得到(3S,3aS,5aR,9aR,9bS)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-3-(1,1-dimethylethoxy)-7-hydroxy-3a-methyl-1H-cyclopenta[a]naphthalene-8-carboxylic acid methyl ester
  参考文献：
  名称：

  US2014/275241

  摘要：

  公开号：

文献信息

• Neuroactive substituted cyclopent[a]anthracenes as modulators for GABA type-A receptors
  申请人：Washington University

  公开号：US10160738B2

  公开（公告）日：2018-12-25

  The present disclosure is generally directed to neuroactive substituted cyclopent[a]anthracenes as referenced herein, and pharmaceutically acceptable salts thereof, for use as, for example, an anesthetic, and/or in the treatment of disorders relating to GABA function and activity. The present disclosure is further directed to pharmaceutical compositions comprising such compounds.

  本公开总体上涉及本文所述的神经活性取代环戊并[a]蒽及其药学上可接受的盐，可用作麻醉剂和/或治疗与 GABA 功能和活性有关的疾病。本公开进一步涉及包含此类化合物的药物组合物。
• US20140275241A1
  申请人：——

  公开号：——

  公开（公告）日：——
• NEUROACTIVE SUBSTITUTED CYCLOPENT[a]ANTHRACENES AS MODULATORS FOR GABA TYPE-A RECEPTORS
  申请人：Washington University

  公开号：US20170233356A1

  公开（公告）日：2017-08-17

  The present disclosure is generally directed to neuroactive substituted cyclopent[a]anthracenes as referenced herein, and pharmaceutically acceptable salts thereof, for use as, for example, an anesthetic, and/or in the treatment of disorders relating to GABA function and activity. The present disclosure is further directed to pharmaceutical compositions comprising such compounds.
• US9562026B2
  申请人：——

  公开号：US9562026B2

  公开（公告）日：2017-02-07