1-O-tert-butyl 3-O-methyl 4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1,3-dicarboxylate | 946002-80-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-O-tert-butyl 3-O-methyl 4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1,3-dicarboxylate
• CAS: 946002-80-8
• 化学式: C₂₈H₃₅Cl₂N₃O₅
• 分子量: 564.509
• InChiKey: OAAJMEOAXKOLPD-MWXLCCTBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  81.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-O-tert-butyl 3-O-methyl 4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1,3-dicarboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
  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：

  (S)-6-(3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)-5',6'-dihydro-2'H-[3,4']bipyridinyl-1',3'-dicarboxylic acid 1'-tert-butyl ester 3'-methyl ester 在 magnesium 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 1-O-tert-butyl 3-O-methyl 4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1,3-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