(2,4-dimethylpyridin-3-yl)((3aR,6aS)-5-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)methanone | 1224852-12-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2,4-dimethylpyridin-3-yl)((3aR,6aS)-5-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)methanone
• 英文别名: [(3aR,6aS)-5-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethylpyridin-3-yl)methanone
• CAS: 1224852-12-3
• 化学式: C₃₀H₃₉F₃N₄O₂
• 分子量: 544.66
• InChiKey: NZESJOKORMSILA-ZARYIDLBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 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：

  2,4-二甲基吡啶-3-羧酸 、 tert-butyl (3aR,6aS)-5-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate 在 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 (2,4-dimethylpyridin-3-yl)((3aR,6aS)-5-((S)-4-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)methanone
  参考文献：
  名称：

  Evaluation of a 4-aminopiperidine replacement in several series of CCR5 antagonists

  摘要：

  The bicyclic 5-amino-3-azabicyclo[3.3.0]octanes were shown to be effective replacements for the conformationally restricted 4-aminopiperidine ring found in several series of CCR5 antagonists. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.004

文献信息

• Evaluation of a 4-aminopiperidine replacement in several series of CCR5 antagonists
  作者：Rémy C. Lemoine、Ann C. Petersen、Lina Setti、Lijing Chen、Jutta Wanner、Andreas Jekle、Gabrielle Heilek、André deRosier、Changhua Ji、David M. Rotstein

  DOI：10.1016/j.bmcl.2010.02.004

  日期：2010.3

  The bicyclic 5-amino-3-azabicyclo[3.3.0]octanes were shown to be effective replacements for the conformationally restricted 4-aminopiperidine ring found in several series of CCR5 antagonists. (C) 2010 Elsevier Ltd. All rights reserved.