(E)-N,N-dimethyl[3-(biphenyl-4-yl)but-2-enyl]amine hydrochloride

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-N,N-dimethyl[3-(biphenyl-4-yl)but-2-enyl]amine hydrochloride
• 英文别名: (E)-N,N-dimethyl-3-(4-phenylphenyl)but-2-en-1-amine;hydrochloride
• 化学式: C₁₈H₂₁N*ClH
• 分子量: 287.832
• InChiKey: DSGXNMVQWZIOPK-GVYCEHEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  3.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (E)-N,N-dimethyl[3-(biphenyl-4-yl)but-2-enyl]amine hydrochloride 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以47%的产率得到(E)-N,N-dimethyl[3-(biphenyl-4-yl)butyl]amine hydrochloride
  参考文献：
  名称：

  Design, synthesis, and SAR analysis of novel selective σ1 ligands

  摘要：

  A new series of arylalkyl- and alkenylamines was designed, synthesized, and evaluated for binding to sigma(1) and sigma(2) receptors. Many compounds exhibited nanomolar affinity for sigma(1) subtype receptor with good selectivity over sigma(2). A molecular modeling study was conducted in order to rationalize the experimental data, and the structure-receptor affinities are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.048
• 作为产物：
  描述：

  4-(二甲氨基)-2-丁酮 在 盐酸 、 叔丁基锂 作用下， 以 乙醚 、 正戊烷 为溶剂， 生成 (E)-N,N-dimethyl[3-(biphenyl-4-yl)but-2-enyl]amine hydrochloride
  参考文献：
  名称：

  Design, synthesis, and SAR analysis of novel selective σ1 ligands

  摘要：

  A new series of arylalkyl- and alkenylamines was designed, synthesized, and evaluated for binding to sigma(1) and sigma(2) receptors. Many compounds exhibited nanomolar affinity for sigma(1) subtype receptor with good selectivity over sigma(2). A molecular modeling study was conducted in order to rationalize the experimental data, and the structure-receptor affinities are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.048

文献信息

• Design, synthesis, and SAR analysis of novel selective σ1 ligands
  作者：Simona Collina、Guya Loddo、Mariangela Urbano、Laura Linati、Athos Callegari、Francesco Ortuso、Stefano Alcaro、Christian Laggner、Thierry Langer、Orazio Prezzavento、Giuseppe Ronsisvalle、Ornella Azzolina

  DOI：10.1016/j.bmc.2006.10.048

  日期：2007.1

  A new series of arylalkyl- and alkenylamines was designed, synthesized, and evaluated for binding to sigma(1) and sigma(2) receptors. Many compounds exhibited nanomolar affinity for sigma(1) subtype receptor with good selectivity over sigma(2). A molecular modeling study was conducted in order to rationalize the experimental data, and the structure-receptor affinities are discussed. (c) 2006 Elsevier Ltd. All rights reserved.