tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1-carboxylate | 946003-68-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1-carboxylate
• CAS: 946003-68-5
• 化学式: C₄₀H₄₉Cl₃N₄O₅
• 分子量: 772.212
• InChiKey: VQMHDZCLUYHEGM-JFHKUKGMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  52
• 可旋转键数：
  13
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  84.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 1.5h， 生成 、 (3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide
  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：

  N-[2-氯-5-(2-甲氧基乙基)苄基]环丙胺 、 4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid 在 4-二甲氨基吡啶 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 生成 tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridin-3-yl]piperidine-1-carboxylate
  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