(4-(benzo[b]thiophen-3-yl)-2-chlorophenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone | 1238636-48-0

• 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: (4-(benzo[b]thiophen-3-yl)-2-chlorophenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• 英文别名: [4-(1-benzothiophen-3-yl)-2-chlorophenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
• CAS: 1238636-48-0
• 化学式: C₂₅H₂₆ClNOS
• 分子量: 424.007
• InChiKey: IDPZADGUBFIRPX-CRICUBBOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  48.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯并噻吩-3-硼酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 四(三苯基膦)钯 、 barium(II) hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 2.0h， 生成 (4-(benzo[b]thiophen-3-yl)-2-chlorophenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
  参考文献：
  名称：

  Synthesis and evaluation of azabicyclo[3.2.1]octane derivatives as potent mixed vasopressin antagonists

  摘要：

  A series of biaryl amides containing an azabicyclooctane amine headpiece were synthesized and evaluated as mixed arginine vasopressin (AVP) receptor antagonists. Several analogues, including 8g, 12g, 13d, and 13g, were shown to have excellent V-1a- and good V-2-receptor binding affinities. Compound 13d was further profiled for drug-like properties and for an in vitro comparison with conivaptan, the program's mixed V-1a/V-2-receptor antagonist standard. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.068

文献信息

• Synthesis and evaluation of azabicyclo[3.2.1]octane derivatives as potent mixed vasopressin antagonists
  作者：Aimee L. Crombie、Thomas M. Antrilli、Brandon A. Campbell、David L. Crandall、Amedeo A. Failli、Yanan He、Jeffrey C. Kern、William J. Moore、Lisa M. Nogle、Eugene J. Trybulski

  DOI：10.1016/j.bmcl.2010.04.068

  日期：2010.6

  A series of biaryl amides containing an azabicyclooctane amine headpiece were synthesized and evaluated as mixed arginine vasopressin (AVP) receptor antagonists. Several analogues, including 8g, 12g, 13d, and 13g, were shown to have excellent V-1a- and good V-2-receptor binding affinities. Compound 13d was further profiled for drug-like properties and for an in vitro comparison with conivaptan, the program's mixed V-1a/V-2-receptor antagonist standard. (C) 2010 Elsevier Ltd. All rights reserved.