3-[Methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one | 758682-11-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 二苯并环庚烯
• 英文名称: 3-[Methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
• CAS: 758682-11-0
• 化学式: C₃₁H₃₆N₄O₃
• 分子量: 512.652
• InChiKey: AQURMEIWPYGRPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  72.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-(Methylamino)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one 、 (10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-acetaldehyde 在 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 16.0h， 以47%的产率得到3-[Methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
  参考文献：
  名称：

  Discovery of novel non-peptidic β-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists

  摘要：

  Structural simplification of the core moieties of obeline and ergoline somatostatin sst(1) receptor antagonists, followed by systematic optimization, led to the identification of novel, highly potent and selective sst(1) receptor antagonists. These achiral, non-peptidic compounds are easily prepared and show promising PK properties in rodents. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.072

文献信息

• Discovery of novel non-peptidic β-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists
  作者：Thomas Troxler、Konstanze Hurth、Henri Mattes、Mahavir Prashad、Philippe Schoeffter、Daniel Langenegger、Albert Enz、Daniel Hoyer

  DOI：10.1016/j.bmcl.2009.01.072

  日期：2009.3

  Structural simplification of the core moieties of obeline and ergoline somatostatin sst(1) receptor antagonists, followed by systematic optimization, led to the identification of novel, highly potent and selective sst(1) receptor antagonists. These achiral, non-peptidic compounds are easily prepared and show promising PK properties in rodents. (C) 2009 Elsevier Ltd. All rights reserved.