| 1294006-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1294006-21-5
• 化学式: C₁₉H₃₁N₃O₃
• 分子量: 349.5
• InChiKey: YFGLJBHRHUNTSP-QZNHQWIBSA-N

物化性质

• 沸点：
  480.4±45.0 °C(Predicted)
• 密度：
  1.157±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.14
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  75.87
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 platinum on activated charcoal 、 氢气 、 三乙酰氧基硼氢化钠 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 20.0 ℃ 、275.8 kPa 条件下， 生成
  参考文献：
  名称：

  Design and synthesis of novel CCR2 antagonists: Investigation of non-aryl/heteroaryl binding motifs

  摘要：

  This report describes the design and synthesis of a series of CCR2 antagonists incorporating novel non-aryl/heteroaryl RHS (right hand side) motifs. Previous SAR in the area has suggested an aryl/heteroaryl substituent as a necessary structural feature for binding to the CCR2 receptor. Herein we describe the SAR with regards to potency (binding to hCCR2), dofetilide activity and metabolic stability (in vitro HLM) for this series. The resulting outcome was the identification of compounds with excellent properties for the investigation of the role of CCR2 in disease. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.052
• 作为产物：
  描述：

  (1S,4S)-4-(2,5-二甲基-1H-吡咯-1-基)-1-异丙基-2-环戊烯羧酸 在 羟胺 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of novel CCR2 antagonists: Investigation of non-aryl/heteroaryl binding motifs

  摘要：

  This report describes the design and synthesis of a series of CCR2 antagonists incorporating novel non-aryl/heteroaryl RHS (right hand side) motifs. Previous SAR in the area has suggested an aryl/heteroaryl substituent as a necessary structural feature for binding to the CCR2 receptor. Herein we describe the SAR with regards to potency (binding to hCCR2), dofetilide activity and metabolic stability (in vitro HLM) for this series. The resulting outcome was the identification of compounds with excellent properties for the investigation of the role of CCR2 in disease. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.052

文献信息

• 3-aminocyclopentanecarboxamides as chemokine receptor agonists
  申请人：Hughes Robert O.

  公开号：US08946413B2

  公开（公告）日：2015-02-03

  There is provided a compound of Formula I(a) or I(b): or a pharmaceutically acceptable salt thereof, wherein the various substitutents are defined herein.

  提供一种I(a)或I(b)式的化合物：或其药学上可接受的盐，其中各种取代基在此定义。