他达拉非杂质35 | 749864-17-3

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 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
• 中文名称: 他达拉非杂质35
• 英文名称: (R)-Methyl 2-((benzo[d][1,3]dioxol-5-ylmethylene)amino)-3-(1H-indol-3-yl)propanoate
• 英文别名: methyl (2R)-2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)propanoate
• CAS: 749864-17-3
• 化学式: C₂₀H₁₈N₂O₄
• 分子量: 350.374
• InChiKey: RWJIGRREOWRQOA-QGZVFWFLSA-N

物化性质

• 沸点：
  540.4±50.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  72.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  他达拉非杂质35 在 palladium on activated charcoal ammonium formate 、 三乙胺 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 生成 (6R,12aR)-6-benzo[1,3]dioxol-5-yl-2-(R)-pyrrolidin-3-yl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
  参考文献：
  名称：

  Design, synthesis and biological activity of β-carboline-based type-5 phosphodiesterase inhibitors

  摘要：

  The SAR of a series of beta-carboline derived type 5 phosphodiesterase inhibitors has been explored and we have discovered compounds with excellent levels of PDE5 potency and selectivity over PDE6. However, the series exhibits low levels of selectivity over PDE11, a phosphodiesterase with unknown function. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00159-8
• 作为产物：
  描述：

  胡椒醛 、 D-色氨酸甲酯盐酸盐 以 甲苯 为溶剂， 生成 他达拉非杂质35
  参考文献：
  名称：

  Design, synthesis and biological activity of β-carboline-based type-5 phosphodiesterase inhibitors

  摘要：

  The SAR of a series of beta-carboline derived type 5 phosphodiesterase inhibitors has been explored and we have discovered compounds with excellent levels of PDE5 potency and selectivity over PDE6. However, the series exhibits low levels of selectivity over PDE11, a phosphodiesterase with unknown function. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00159-8

文献信息

• Improved synthesis of tadalafil using dimethyl carbonate and ionic liquids
  作者：Martyn J. Earle、Marco Noè、Alvise Perosa、Kenneth R. Seddon

  DOI：10.1039/c3ra45982a

  日期：——

  An improved synthesis of tadalafil, a drug for the treatment of male erectile dysfunction, involves the use of safer solvents and reagents as well as a reduced number of steps.

  一种改进的他达拉非合成方法，该药用于治疗男性勃起功能障碍，采用了更安全的溶剂和试剂，并减少了合成步骤的数量。
• Design, synthesis and biological activity of β-carboline-based type-5 phosphodiesterase inhibitors
  作者：Graham N. Maw、Charlotte M.N. Allerton、Eugene Gbekor、William A. Million

  DOI：10.1016/s0960-894x(03)00159-8

  日期：2003.4

  The SAR of a series of beta-carboline derived type 5 phosphodiesterase inhibitors has been explored and we have discovered compounds with excellent levels of PDE5 potency and selectivity over PDE6. However, the series exhibits low levels of selectivity over PDE11, a phosphodiesterase with unknown function. (C) 2003 Elsevier Science Ltd. All rights reserved.