6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)picolinamide | 1092502-48-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: 6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)picolinamide
• 英文别名: 6-butoxy-N-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyridine-2-carboxamide
• CAS: 1092502-48-1
• 化学式: C₂₆H₃₆N₄O₄
• 分子量: 468.596
• InChiKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N

物化性质

• 沸点：
  625.8±55.0 °C(Predicted)
• 密度：
  1.150±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  76.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethan-1-amine hydrochloride 、 6-n-butoxy-2-pyridinecarboxylic acid 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)picolinamide
  参考文献：
  名称：

  Identification and SAR around N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide, a selective α2C adrenergic receptor antagonist

  摘要：

  The discovery of the CNS-penetrant and selective alpha(2C) adrenergic receptor antagonist N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide, 13 is described. Structure - activity studies demonstrate the structural requirements for binding affinity, functional activity, and selectivity over other alpha(2)-AR subtypes. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.055

文献信息

• Identification and SAR around N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide, a selective α2C adrenergic receptor antagonist
  作者：Snahel D. Patel、Wendy M. Habeski、Hyunsuk Min、Jiansu Zhang、Robin Roof、Bradley Snyder、Gary Bora、Brian Campbell、Cheryl Li、Debra Hidayetoglu、Douglas S. Johnson、Archana Chaudhry、Maura E. Charlton、Natasha M. Kablaoui

  DOI：10.1016/j.bmcl.2008.08.055

  日期：2008.10

  The discovery of the CNS-penetrant and selective alpha(2C) adrenergic receptor antagonist N-2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide, 13 is described. Structure - activity studies demonstrate the structural requirements for binding affinity, functional activity, and selectivity over other alpha(2)-AR subtypes. (C) 2008 Elsevier Ltd. All rights reserved.