(3aR,4R,8R,9R,10aS,10bR)-4-benzyl-9-(benzyloxy)-2,2-dimethyl-5-((1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-5-yl)methyl)hexahydro-6H,8H-8,10a-ethano[1,3]dioxolo[4,5-e]pyrrolo[1,2-c][1,3]diazepin-6-one | 221207-61-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: (3aR,4R,8R,9R,10aS,10bR)-4-benzyl-9-(benzyloxy)-2,2-dimethyl-5-((1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-5-yl)methyl)hexahydro-6H,8H-8,10a-ethano[1,3]dioxolo[4,5-e]pyrrolo[1,2-c][1,3]diazepin-6-one
• CAS: 221207-61-0
• 化学式: C₄₁H₅₂N₄O₅Si
• 分子量: 708.973
• InChiKey: HSKUAYWIOZIPTA-OHGCLKBRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.61
• 重原子数：
  51.0
• 可旋转键数：
  12.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  78.29
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (3aR,4R,8R,9R,10aS,10bR)-4-benzyl-9-(benzyloxy)-2,2-dimethyl-5-((1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-5-yl)methyl)hexahydro-6H,8H-8,10a-ethano[1,3]dioxolo[4,5-e]pyrrolo[1,2-c][1,3]diazepin-6-one 在 盐酸 作用下， 以 乙腈 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Tricyclic ureas: A new class of HIV-1 protease inhibitors

  摘要：

  A new class of tricyclic ureas containing a conformationally constrained proline was designed with the aid of molecular modeling. Efficient stereoselective intermolecular pinacol coupling represented the highlight of the synthesis. These rigid cyclic ureas are active towards HIV-1 protease, with 9 being the most potent compound (Ki = 9 nM) despite interacting with only three side chain binding pockets of HIV protease. (C) 1998 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00659-3
• 作为产物：
  描述：

  N-Cbz-D-苯丙氨醛 在 palladium on activated charcoal 吡啶 、 [VCl3(thf)3] 、 camphor-10-sulfonic acid 、 potassium tert-butylate 、 氨 、 氢气 、 N,N'-羰基二咪唑 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 25.0 ℃ 、101.33 kPa 条件下， 反应 14.5h， 生成 (3aR,4R,8R,9R,10aS,10bR)-4-benzyl-9-(benzyloxy)-2,2-dimethyl-5-((1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazol-5-yl)methyl)hexahydro-6H,8H-8,10a-ethano[1,3]dioxolo[4,5-e]pyrrolo[1,2-c][1,3]diazepin-6-one
  参考文献：
  名称：

  Tricyclic ureas: A new class of HIV-1 protease inhibitors

  摘要：

  A new class of tricyclic ureas containing a conformationally constrained proline was designed with the aid of molecular modeling. Efficient stereoselective intermolecular pinacol coupling represented the highlight of the synthesis. These rigid cyclic ureas are active towards HIV-1 protease, with 9 being the most potent compound (Ki = 9 nM) despite interacting with only three side chain binding pockets of HIV protease. (C) 1998 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00659-3