3-[(Z)-4-[[(2S)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one | 1245568-20-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 3-[(Z)-4-[[(2S)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
• CAS: 1245568-20-0
• 化学式: C₂₇H₃₄N₂O₅
• 分子量: 466.577
• InChiKey: QDJNLELHJPBEOE-LIXSYLKWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  69.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 3-[(Z)-4-[[(2S)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one 在 甲酸 作用下， 以 乙醇 、 水 为溶剂， 反应 4.0h， 以34%的产率得到(S)-3-((Z)-4-{[2-(3,4-dimethoxyphenyl)propyl]methylamino}but-2-enyl)-7,8-dimethoxy-1,3-dihydrobenzo[d]azepin-2-one
  参考文献：
  名称：

  Design, Synthesis, and Preliminary Biological Evaluation of New Isoform-Selective f-Current Blockers

  摘要：

  New I-f blockers have been designed and tested on HEK293 cells stably expressing the HCN1, HCN2, and HCN4 channels to find compounds able to discriminate among the channel isoforms. Among the synthesized compounds, the cis-butene derivative (R)-5 shows some preference for HCN2 while the pseudodimeric product (R)-6 shows selectivity for HCN1. These compounds can be important pharmacological tools to study the channels in native tissues and may be useful to design safe drugs.

  DOI：

  10.1021/jm1006758
• 作为产物：
  描述：

  3-((Z)-4-chlorobut-2-en-1-yl)-7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one 、 (S)-2-(3,4-dimethoxyphenyl)-propan-1-amine 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以20%的产率得到(S)-N,N-bis-[(Z)-4-(7,8-dimethoxy-2-oxo-1,3-dihydrobenzo[d]azepin-3-yl)but-2-enyl]-2-(3,4-dimethoxyphenyl)propanamine
  参考文献：
  名称：

  Design, Synthesis, and Preliminary Biological Evaluation of New Isoform-Selective f-Current Blockers

  摘要：

  New I-f blockers have been designed and tested on HEK293 cells stably expressing the HCN1, HCN2, and HCN4 channels to find compounds able to discriminate among the channel isoforms. Among the synthesized compounds, the cis-butene derivative (R)-5 shows some preference for HCN2 while the pseudodimeric product (R)-6 shows selectivity for HCN1. These compounds can be important pharmacological tools to study the channels in native tissues and may be useful to design safe drugs.

  DOI：

  10.1021/jm1006758

文献信息

• Design, Synthesis, and Preliminary Biological Evaluation of New Isoform-Selective f-Current Blockers
  作者：Michele Melchiorre、Martina Del Lungo、Luca Guandalini、Elisabetta Martini、Silvia Dei、Dina Manetti、Serena Scapecchi、Elisabetta Teodori、Laura Sartiani、Alessandro Mugelli、Elisabetta Cerbai、Maria Novella Romanelli

  DOI：10.1021/jm1006758

  日期：2010.9.23

  New I-f blockers have been designed and tested on HEK293 cells stably expressing the HCN1, HCN2, and HCN4 channels to find compounds able to discriminate among the channel isoforms. Among the synthesized compounds, the cis-butene derivative (R)-5 shows some preference for HCN2 while the pseudodimeric product (R)-6 shows selectivity for HCN1. These compounds can be important pharmacological tools to study the channels in native tissues and may be useful to design safe drugs.