1'-(tert-butyl) 3'-methyl (R)-6-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-5',6'-dihydro-[3,4'-bipyridine]-1',3'(2'H)-dicarboxylate | 946002-67-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1'-(tert-butyl) 3'-methyl (R)-6-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-5',6'-dihydro-[3,4'-bipyridine]-1',3'(2'H)-dicarboxylate
• CAS: 946002-67-1
• 化学式: C₂₈H₃₃Cl₂N₃O₅
• 分子量: 562.493
• InChiKey: ITHJLZJRNCBOTI-LJQANCHMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.92
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  81.2
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1'-(tert-butyl) 3'-methyl (R)-6-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-5',6'-dihydro-[3,4'-bipyridine]-1',3'(2'H)-dicarboxylate 在 甲醇 、 magnesium 作用下， 反应 2.0h， 生成 6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-3',4',5',6'-tetrahydro-2'H-[3,4']bipyridinyl-1',3'-dicarboxylic acid 1'-tert-butyl ester 3'-methyl ester
  参考文献：
  名称：

  Piperidine-based renin inhibitors: Upper chain optimization

  摘要：

  The optimization of the 4-position of recently described new 3,4-disubstituted piperidine-based renin inhibitors is reported herein. The synthesis and characterization of compounds leading to the discovery of 11 (ACT-178882, MK-1597), a renin inhibitor with a suitable profile for development is described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.087
• 作为产物：
  描述：

  1-tert-butyl 3-methyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,3(2H)-dicarboxylate 、 (R)-5-bromo-2-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridine 在 正丁基锂 、 zinc(II) chloride 、 四(三苯基膦)钯 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 以43%的产率得到1'-(tert-butyl) 3'-methyl (R)-6-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-5',6'-dihydro-[3,4'-bipyridine]-1',3'(2'H)-dicarboxylate
  参考文献：
  名称：

  Piperidine-based renin inhibitors: Upper chain optimization

  摘要：

  The optimization of the 4-position of recently described new 3,4-disubstituted piperidine-based renin inhibitors is reported herein. The synthesis and characterization of compounds leading to the discovery of 11 (ACT-178882, MK-1597), a renin inhibitor with a suitable profile for development is described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.087