methyl 4-(5,7,7,10,10-pentamethyl-2-(methylthio)-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoate | 951219-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: methyl 4-(5,7,7,10,10-pentamethyl-2-(methylthio)-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoate
• CAS: 951219-63-9
• 化学式: C₃₁H₃₄N₂O₂S
• 分子量: 498.689
• InChiKey: BHFUINZJSJPJNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.79
• 重原子数：
  36.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  41.9
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 4-(5,7,7,10,10-pentamethyl-2-(methylthio)-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoate 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-(5,7,7,10,10-Pentamethyl-2-methylsulfanyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
  参考文献：
  名称：

  Synthesis and structure–activity relationship of novel RXR antagonists: Orally active anti-diabetic and anti-obesity agents

  摘要：

  A series of diazepinylbenzoic acid derivatives were synthesized and tested in the inhibition assay of the transactivation of RXR. Oral treatment of cyano derivatives (16f) was found to show anti-diabetic and anti-obesity effects in KK-A(y) mice. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.080
• 作为产物：
  描述：

  甲硫醇 、 4-(2-bromo-5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diazabenzo[4,5]cyclohepta[1,2-b]naphthalen-12-yl)benzoic acid methyl ester 在 四(三苯基膦)钯 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 生成 methyl 4-(5,7,7,10,10-pentamethyl-2-(methylthio)-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoate
  参考文献：
  名称：

  Synthesis and structure–activity relationship of novel RXR antagonists: Orally active anti-diabetic and anti-obesity agents

  摘要：

  A series of diazepinylbenzoic acid derivatives were synthesized and tested in the inhibition assay of the transactivation of RXR. Oral treatment of cyano derivatives (16f) was found to show anti-diabetic and anti-obesity effects in KK-A(y) mice. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.080