(1S,3S)-1-{(1S,2S)-1,3-Bis-(3,4-dimethoxy-phenyl)-2-[(S)-2-(1H-indol-3-yl)-1-methoxycarbonyl-ethylamino]-propyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester | 234117-19-2

• 分子结构分类: 有机化合物
• 英文名称: (1S,3S)-1-{(1S,2S)-1,3-Bis-(3,4-dimethoxy-phenyl)-2-[(S)-2-(1H-indol-3-yl)-1-methoxycarbonyl-ethylamino]-propyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester
• CAS: 234117-19-2
• 化学式: C₄₄H₄₈N₄O₈
• 分子量: 760.887
• InChiKey: HRBICWIJFAWFAD-JCFCJKQDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.18
• 重原子数：
  56.0
• 可旋转键数：
  15.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  145.16
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  三光气 、 (1S,3S)-1-{(1S,2S)-1,3-Bis-(3,4-dimethoxy-phenyl)-2-[(S)-2-(1H-indol-3-yl)-1-methoxycarbonyl-ethylamino]-propyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester 在 碳酸氢钠 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到(1S,2S,6S,12bS)-2-(3,4-Dimethoxy-benzyl)-1-(3,4-dimethoxy-phenyl)-3-[(S)-2-(1H-indol-3-yl)-1-methoxycarbonyl-ethyl]-4-oxo-1,2,3,4,6,7,12,12b-octahydro-pyrimido[1',6':1,2]pyrido[3,4-b]indole-6-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis of polycyclic indolic structures

  摘要：

  We report the development of routes for the synthesis of three types of polycyclic indolic compounds, all possessing a tetrahydro-beta-carboline sub-structure to which an additional 5 or 6-membered heterocycle is attached across the 1,2-positions of ring C; ail three routes involve a Pictet-Spengler reaction as a key step, which can be used to control the stereochemistry of up to 5 chiral centres. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00735-2
• 作为产物：
  描述：

  (3,4-二甲氧基苯基)乙醛 在 molecular sieve 、 三氟乙酸 作用下， 以 氯仿 为溶剂， 生成 (1S,3S)-1-{(1S,2S)-1,3-Bis-(3,4-dimethoxy-phenyl)-2-[(S)-2-(1H-indol-3-yl)-1-methoxycarbonyl-ethylamino]-propyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis of polycyclic indolic structures

  摘要：

  We report the development of routes for the synthesis of three types of polycyclic indolic compounds, all possessing a tetrahydro-beta-carboline sub-structure to which an additional 5 or 6-membered heterocycle is attached across the 1,2-positions of ring C; ail three routes involve a Pictet-Spengler reaction as a key step, which can be used to control the stereochemistry of up to 5 chiral centres. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00735-2