(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(chroman-4-ylamino)-1-isopropylcyclopentanecarboxamide | 693247-73-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(chroman-4-ylamino)-1-isopropylcyclopentanecarboxamide
• 英文别名: (1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dihydro-2H-chromen-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
• CAS: 693247-73-3
• 化学式: C₂₇H₃₀F₆N₂O₂
• 分子量: 528.538
• InChiKey: XPNTZDKIYNVUSU-NSULSOORSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  50.4
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,3-二氢苯并吡喃-4-酮 、 (1S,3R)-3-amino-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropylcyclopentane-1-carboxamide hydrochloride 在 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(chroman-4-ylamino)-1-isopropylcyclopentanecarboxamide
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship of novel CCR2 antagonists

  摘要：

  A series of novel 1-aminocyclopentyl-3-carboxyamides incorporating substituted tetrahydropyran moieties have been synthesized and subsequently evaluated for their antagonistic activity against the human CCR2 receptor. Among them analog 59 was found to posses potent antagonistic activity. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.12.050

文献信息

• Design, synthesis, and structure–activity relationship of novel CCR2 antagonists
  作者：Shankaran Kothandaraman、Karla L. Donnely、Gabor Butora、Richard Jiao、Alexander Pasternak、Gregori J. Morriello、Stephen D. Goble、Changyou Zhou、Sander G. Mills、Malcolm MacCoss、Pasquale P. Vicario、Julia M. Ayala、Julie A. DeMartino、Mary Struthers、Margaret A. Cascieri、Lihu Yang

  DOI：10.1016/j.bmcl.2008.12.050

  日期：2009.3

  A series of novel 1-aminocyclopentyl-3-carboxyamides incorporating substituted tetrahydropyran moieties have been synthesized and subsequently evaluated for their antagonistic activity against the human CCR2 receptor. Among them analog 59 was found to posses potent antagonistic activity. (C) 2009 Published by Elsevier Ltd.