5,11-dihydro-8-{2-{(1,4-dihydro-4,4-dimethyl-2-oxo-2H-3,1-benzoxazin-5-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one | 697801-20-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 5,11-dihydro-8-{2-{(1,4-dihydro-4,4-dimethyl-2-oxo-2H-3,1-benzoxazin-5-yl)oxy}ethyl}-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
• 英文别名: 6H-Dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 8-[2-[(1,4-dihydro-4,4-dimethyl-2-oxo-2H-3,1-benzoxazin-5-yl)oxy]ethyl]-11-ethyl-5,11-dihydro-5-methyl-；5-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
• CAS: 697801-20-0
• 化学式: C₂₆H₂₇N₅O₄
• 分子量: 473.531
• InChiKey: DRJBPCWISKTSAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  96.9
• 氢给体数：
  1
• 氢受体数：
  7

文献信息

• Non-nucleoside reverse transcriptase inhibitors
  申请人：Boehringer Ingelheim (Canada) Ltd.

  公开号：US20040106791A1

  公开（公告）日：2004-06-03

  Compounds represented by formula I: 1 wherein R 1 is H, halogen, (C 1-4 )alkyl, O(C 1-4 )alkyl, and haloalkyl; R 2 is H or (C 1-4 )alkyl; R 3 is H or (C 1-4 )alkyl; R 4 is (C 1-4 )alkyl, (C 1-4 )alkyl(C 3-7 )cycloalkyl, or (C 3-7 )cycloalkyl; and Q is a fused phenyl-5 or 6-membered saturated heterocycle having one to two heteroatoms selected from O and N, said Q being optionally substituted with hydroxy, or (C 1-4 )alkyl which in turn maybe optionally substituted with pyridinyl-N-oxide or C(O)OR wherein R is H or (C 1-4 )alkyl; or a salt thereof. The compounds have inhibitory activity against Wild Type, and single and double mutants strains, of HIV.

  化合物的化学式表示为I： 其中R1为H、卤素、(C1-4)烷基、O(C1-4)烷基和卤代烷基；R2为H或(C1-4)烷基；R3为H或(C1-4)烷基；R4为(C1-4)烷基、(C1-4)烷基(C3-7)环烷基或(C3-7)环烷基；Q为融合的带有一个到两个来自O和N的杂原子的饱和的含有5个或6个成员的苯基杂环，所述Q可以选择地用羟基或(C1-4)烷基取代，而(C1-4)烷基可以选择地用吡啶-N-氧化物或C(O)OR取代，其中R为H或(C1-4)烷基；或其盐。这些化合物对HIV的野生型、单突变体和双突变体菌株具有抑制活性。
• NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
  申请人：BOEHRINGER INGELHEIM (CANADA) LTD.

  公开号：EP1554276B1

  公开（公告）日：2006-06-28
• US7105510B2
  申请人：——

  公开号：US7105510B2

  公开（公告）日：2006-09-12