1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea | 1215022-74-4

• 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: 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
• CAS: 1215022-74-4
• 化学式: C₂₆H₂₄Cl₃N₃O₂
• 分子量: 516.854
• InChiKey: SVNHWLZUROYKTP-LADGPHEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  64.6
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (6aS,13bR)-11-chloro-7-methyl-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
  参考文献：
  名称：

  Discovery of new SCH 39166 analogs as potent and selective dopamine D1 receptor antagonists

  摘要：

  A series of novel dopamine D-1 antagonists derived from functionalization of the D-ring of SCH 39166 were prepared. A number of these compounds displayed subnanomolar D-1 activity and more than 1000-fold selectivity over D-2. We found C-3 derivatization afforded compounds with superior overall pro. le in comparison to the C-2 and C-4 derivatization. A number of highly potent D-1 antagonists were discovered which have excellent selectivity over other dopamine receptors and improved PK pro. le compared to SCH 39166. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.100