2,2,2-Trifluoroethyl 3-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate | 1435945-85-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2,2,2-Trifluoroethyl 3-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• 英文别名: 2,2,2-trifluoroethyl 3-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• CAS: 1435945-85-9
• 化学式: C₂₀H₁₉F₃N₆O₃
• 分子量: 448.404
• InChiKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  4-((2-chloropyrimidin-5-yloxy)methyl)nicotinonitrile 在 盐酸 、 potassium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 氯仿 、 乙腈 为溶剂， 反应 62.0h， 生成 2,2,2-Trifluoroethyl 3-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
  参考文献：
  名称：

  Conformational restriction in a series of GPR119 agonists: Differences in pharmacology between mouse and human

  摘要：

  A series of conformationally restricted GPR119 agonists were prepared based around a 3,8-diazabicyclo[3.2.1]octane scaffold. Examples were found to have markedly different pharmacology in mouse and human despite similar levels of binding to the receptor. This highlights the large effects on GPCR phamacology that can result from small structural changes in the ligand, together with inter-species differences between receptors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.006

文献信息

• Conformational restriction in a series of GPR119 agonists: Differences in pharmacology between mouse and human
  作者：James S. Scott、Katy J. Brocklehurst、Hayley S. Brown、David S. Clarke、Helen Coe、Sam D. Groombridge、David Laber、Philip A. MacFaul、Darren McKerrecher、Paul Schofield

  DOI：10.1016/j.bmcl.2013.04.006

  日期：2013.6

  A series of conformationally restricted GPR119 agonists were prepared based around a 3,8-diazabicyclo[3.2.1]octane scaffold. Examples were found to have markedly different pharmacology in mouse and human despite similar levels of binding to the receptor. This highlights the large effects on GPCR phamacology that can result from small structural changes in the ligand, together with inter-species differences between receptors. (C) 2013 Elsevier Ltd. All rights reserved.