(1S,4S,7S,10S,13R,16S)-4-Benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-13-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylsulfanylmethyl)-2,5,8,11,14,17,20-heptaaza-bicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptaone

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (1S,4S,7S,10S,13R,16S)-4-Benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-13-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylsulfanylmethyl)-2,5,8,11,14,17,20-heptaaza-bicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptaone
• 英文别名: (1S,4S,7S,10S,13R,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
• 化学式: C₄₂H₅₄N₈O₁₂S
• 分子量: 895.003
• InChiKey: IDIYBXDZTLGRIE-GFWZNQGUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  63
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  335
• 氢给体数：
  12
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  在 甲醇 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 sodium methylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (1S,4S,7S,10S,13R,16S)-4-Benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-13-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylsulfanylmethyl)-2,5,8,11,14,17,20-heptaaza-bicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptaone
  参考文献：
  名称：

  Neuronorm is a potent and water soluble neurokinin A receptor antagonist

  摘要：

  We report here the synthesis and preliminary pharmacological characterization of a novel water soluble Neurokinin A receptor antagonist named Neuronorm. The synthesis was achieved in high yield by a combination of classical peptide synthesis methodologies, in both solution and solid phase. The pharmacological properties as neurokinin A receptor antagonist were assessed in in vitro experiments on rat vas deferens and guinea pig trachea, and were compared to those of MEN 10627.

  DOI：

  10.1016/s0960-894x(98)00282-0