N-pyridazin-3-yl-2-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxamide | 1346556-72-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-pyridazin-3-yl-2-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• CAS: 1346556-72-6
• 化学式: C₂₆H₂₆F₃N₅O₂
• 分子量: 497.52
• InChiKey: RUTYPAHRFRKWHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  36
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  80.2
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-氧代-7-氮杂螺[3.5]壬烷-7-甲酸叔丁酯 在 盐酸 、 palladium 10% on activated carbon 、 potassium tert-butylate 、 水 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 20.0 ℃ 、137.9 kPa 条件下， 反应 1.0h， 生成 N-pyridazin-3-yl-2-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxamide
  参考文献：
  名称：

  Discovery of novel spirocyclic inhibitors of fatty acid amide hydrolase (FAAH). Part 1: Identification of 7-azaspiro[3.5]nonane and 1-oxa-8-azaspiro[4.5]decane as lead scaffolds

  摘要：

  Herein we report the identification of two new fatty acid amide hydrolase (FAAH) inhibitor lead series with FAAH k(inact)/K(i) potency values greater than 1500 M (1) s (1). The two novel spirocyclic cores, 7-azaspiro[3.5]nonane and 1-oxa-8-azaspiro[4.5]decane, clearly distinguished themselves from the other spirocyclic cores on the basis of their superior potency for FAAH. Lead compounds from these two series have suitable FAAH potency and selectivity for additional medicinal chemistry optimization. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.055

文献信息

• Discovery of novel spirocyclic inhibitors of fatty acid amide hydrolase (FAAH). Part 1: Identification of 7-azaspiro[3.5]nonane and 1-oxa-8-azaspiro[4.5]decane as lead scaffolds
  作者：Marvin J. Meyers、Scott A. Long、Matthew J. Pelc、Jane L. Wang、Scott J. Bowen、Mark C. Walker、Barbara A. Schweitzer、Heather M. Madsen、Ruth E. Tenbrink、Joseph McDonald、Sarah E. Smith、Susan Foltin、David Beidler、Atli Thorarensen

  DOI：10.1016/j.bmcl.2011.08.055

  日期：2011.11

  Herein we report the identification of two new fatty acid amide hydrolase (FAAH) inhibitor lead series with FAAH k(inact)/K(i) potency values greater than 1500 M (1) s (1). The two novel spirocyclic cores, 7-azaspiro[3.5]nonane and 1-oxa-8-azaspiro[4.5]decane, clearly distinguished themselves from the other spirocyclic cores on the basis of their superior potency for FAAH. Lead compounds from these two series have suitable FAAH potency and selectivity for additional medicinal chemistry optimization. (C) 2011 Elsevier Ltd. All rights reserved.