2-(4-Chloro-phenoxy)-butyric acid (1R,9aR)-1-(octahydro-quinolizin-1-yl)methyl ester | 362653-30-3

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 羽扇豆生物碱
• 英文名称: 2-(4-Chloro-phenoxy)-butyric acid (1R,9aR)-1-(octahydro-quinolizin-1-yl)methyl ester
• 英文别名: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)butanoate
• CAS: 362653-30-3
• 化学式: C₂₀H₂₈ClNO₃
• 分子量: 365.9
• InChiKey: UAJCGKYNRPNHQD-APBAKZIRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  富马酸 、 2-(4-Chloro-phenoxy)-butyric acid (1R,9aR)-1-(octahydro-quinolizin-1-yl)methyl ester 以 乙醇 为溶剂， 生成 2-(4-Chloro-phenoxy)-butyric acid (1R,9aR)-1-(octahydro-quinolizin-1-yl)methyl ester; compound with (E)-but-2-enedioic acid
  参考文献：
  名称：

  2-(4-R-Phenoxy/phenylthio)alkanoic esters of l-lupinine

  摘要：

  Considering the great pharmacological interest in phenoxy/phenylthioalkanoic esters of open-chain or cyclic aminoalcohols, a set of ten such esters of lupinine was prepared. Initially, their ability to displace [H-3]QNB from rat brain preparation was investigated. With the exception of two, all the prepared esters exhibited good affinity to muscarinic receptors (on a non-selective basis), with pK(i) in the range 6.67-7.68. (C) 2001 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(01)01036-9
• 作为产物：
  描述：

  2-(4-chlorophenoxy)butanoic acid 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 2-(4-Chloro-phenoxy)-butyric acid (1R,9aR)-1-(octahydro-quinolizin-1-yl)methyl ester
  参考文献：
  名称：

  2-(4-R-Phenoxy/phenylthio)alkanoic esters of l-lupinine

  摘要：

  Considering the great pharmacological interest in phenoxy/phenylthioalkanoic esters of open-chain or cyclic aminoalcohols, a set of ten such esters of lupinine was prepared. Initially, their ability to displace [H-3]QNB from rat brain preparation was investigated. With the exception of two, all the prepared esters exhibited good affinity to muscarinic receptors (on a non-selective basis), with pK(i) in the range 6.67-7.68. (C) 2001 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(01)01036-9