[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone | 946156-76-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
• CAS: 946156-76-9
• 化学式: C₂₆H₃₁F₃N₄O₂
• 分子量: 488.553
• InChiKey: OIKRKSTZZIMNJL-WOIUINJBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  48.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (3R,4aR,10aR) 6-Methoxy-1-methyl-1,2,3,4,4a,5,10,10a-octahydro-benzo[g]quinoline-3-carboxylic acid 、 1-[5-(三氟甲基)-2-吡啶基]哌嗪 在 吡啶 、 propylphosphonic anhydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以48%的产率得到[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
  参考文献：
  名称：

  SAR of the arylpiperazine moiety of obeline somatostatin sst1 receptor antagonists

  摘要：

  The SAR of over 50 derivatives of octahydrobenzo[g]quinoline (obeline)-type somatostatin sst, receptor antagonist 1 is presented, focusing on the modification of its arylpiperazine moiety. sst(1) affinities in this series cover a range of five orders of magnitude with the best derivatives displaying subnanomolar sst, affinities and > 10,000-fold selectivities over the sst, receptor subtype as well as promising pharmacokinetic properties. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.078

文献信息

• SAR of the arylpiperazine moiety of obeline somatostatin sst1 receptor antagonists
  作者：Konstanze Hurth、Albert Enz、Philipp Floersheim、Conrad Gentsch、Daniel Hoyer、Daniel Langenegger、Peter Neumann、Paul Pfäffli、Dieter Sorg、Robert Swoboda、Annick Vassout、Thomas Troxler

  DOI：10.1016/j.bmcl.2007.04.078

  日期：2007.7

  The SAR of over 50 derivatives of octahydrobenzo[g]quinoline (obeline)-type somatostatin sst, receptor antagonist 1 is presented, focusing on the modification of its arylpiperazine moiety. sst(1) affinities in this series cover a range of five orders of magnitude with the best derivatives displaying subnanomolar sst, affinities and > 10,000-fold selectivities over the sst, receptor subtype as well as promising pharmacokinetic properties. (C) 2007 Elsevier Ltd. All rights reserved.