methyl 1-(4-(5-fluoro-2-methylbenzamido)benzoyl)-1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylate | 727740-08-1

• 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: methyl 1-(4-(5-fluoro-2-methylbenzamido)benzoyl)-1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylate
• CAS: 727740-08-1
• 化学式: C₃₁H₂₉FN₂O₄
• 分子量: 512.581
• InChiKey: MLUIWXMWXWNMPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.86
• 重原子数：
  38.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  75.71
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 1-(4-(5-fluoro-2-methylbenzamido)benzoyl)-1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylate 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 1-(4-(5-fluoro-2-methylbenzamido)benzoyl)-1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylic acid
  参考文献：
  名称：

  Synthesis and evaluation of nonpeptide substituted spirobenzazepines as potent vasopressin antagonists

  摘要：

  A series of substituted spirobenzazepines was prepared and evaluated as V-1a and V-2 dual vasopressin receptor antagonists. Compounds 7p and 7q have been shown to be not only potent inhibitors of vasopressin receptors, but also have exhibited an excellent overall pharmaceutical suitability profile. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.016
• 作为产物：
  描述：

  1-(4-nitrobenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carbaldehyde 在 sodium chlorite 、 sodium dihydrogenphosphate 、 TEA 、 硫酸 、 tin(ll) chloride 作用下， 以 乙醇 、 二氯甲烷 、 水 、 二甲基亚砜 为溶剂， 生成 methyl 1-(4-(5-fluoro-2-methylbenzamido)benzoyl)-1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of nonpeptide substituted spirobenzazepines as potent vasopressin antagonists

  摘要：

  A series of substituted spirobenzazepines was prepared and evaluated as V-1a and V-2 dual vasopressin receptor antagonists. Compounds 7p and 7q have been shown to be not only potent inhibitors of vasopressin receptors, but also have exhibited an excellent overall pharmaceutical suitability profile. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.016