(1R,3'R)-1'-[(1R,5S,8R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-2-oxaspiro[4.4]nonan-8-yl]-3'-methylspiro[indene-1,4'-piperidine] | 1019652-26-6

• 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: (1R,3'R)-1'-[(1R,5S,8R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-2-oxaspiro[4.4]nonan-8-yl]-3'-methylspiro[indene-1,4'-piperidine]
• CAS: 1019652-26-6
• 化学式: C₃₀H₃₃F₄NO₂
• 分子量: 515.591
• InChiKey: MGGAVHMSVGABJH-WTKACWAISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  21.7
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  、 3-氟-5-(三氟甲基)溴苄 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 (1R,3'R)-1'-[(1R,5S,8R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-2-oxaspiro[4.4]nonan-8-yl]-3'-methylspiro[indene-1,4'-piperidine] 、 (1R,3'R)-1'-[(1S,5S,8R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-2-oxaspiro[4.4]nonan-8-yl]-3'-methylspiro[indene-1,4'-piperidine]
  参考文献：
  名称：

  Conformational studies of 3-amino-1-alkyl-cyclopentane carboxamide CCR2 antagonists leading to new spirocyclic antagonists

  摘要：

  In an effort to shed light on the active binding conformation of our 3-amino-1-alkyl-cyclopentane carboxamide CCR2 antagonists, we prepared several conformationally constrained analogs resulting from backbone cyclization. Evaluation of CCR2 binding affinities for these analogs gave insight into the optimal relative positions of the piperidine and benzylamide moieties while simultaneously leading to the discovery of a new, potent lead type based upon a spirocyclic acetal scaffold. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.016

文献信息

• Conformational studies of 3-amino-1-alkyl-cyclopentane carboxamide CCR2 antagonists leading to new spirocyclic antagonists
  作者：Alexander Pasternak、Stephen D. Goble、George A. Doss、Nancy N. Tsou、Gabor Butora、Pasquale P. Vicario、Julia Marie Ayala、Mary Struthers、Julie A. DeMartino、Sander G. Mills、Lihu Yang

  DOI：10.1016/j.bmcl.2008.01.016

  日期：2008.2

  In an effort to shed light on the active binding conformation of our 3-amino-1-alkyl-cyclopentane carboxamide CCR2 antagonists, we prepared several conformationally constrained analogs resulting from backbone cyclization. Evaluation of CCR2 binding affinities for these analogs gave insight into the optimal relative positions of the piperidine and benzylamide moieties while simultaneously leading to the discovery of a new, potent lead type based upon a spirocyclic acetal scaffold. (c) 2008 Elsevier Ltd. All rights reserved.