methyl 3'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethoxy]-[1,1'-biphenyl]-4-carboxylate | 627906-78-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 3'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethoxy]-[1,1'-biphenyl]-4-carboxylate
• 英文别名: methyl 4-[3-[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]phenyl]benzoate
• CAS: 627906-78-9
• 化学式: C₃₀H₂₈N₄O₄
• 分子量: 508.577
• InChiKey: WMNCGTXYOLBFLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  84.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl 3'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethoxy]-[1,1'-biphenyl]-4-carboxylate 在 sodium hydroxide 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 以49%的产率得到3'-[2-(11-Ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethoxy]-[1,1'-biphenyl]-4-carboxylic Acid
  参考文献：
  名称：

  Non-nucleoside reverse transcriptase inhibitors

  摘要：

  通过式I表示的化合物：其中R2从H、(C1-4)烷基、卤素、卤代烷基、OH、(C1-6)烷氧基、NH(C1-4烷基)或N(C1-4烷基)2的组中选择；R4为H或Me；R5为H或Me；R11为H、(C1-4)烷基、(C3-4)环烷基和(C1-4)烷基-(C3-4)环烷基；A为(C1-3)烷基的连接链；B为O或S；n为0或1；其中当n为0时：环C为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被取代；E为CONR12R13；CONHNR14R15；NR16COR17；NR18SO2(C1-6)烷基；SO2NR19R20；或SO2R21；或当n为1时：环C如上定义，E为单键或连接基；和环D为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被1至5个取代基取代；或其盐或前药作为HIV逆转录酶的抑制剂。

  公开号：

  US20040006071A1
• 作为产物：
  描述：

  4-(3-羟苯基)苯甲酸甲酯 、 11-乙基-8-(2-羟基乙基)-5-甲基-5,11-二氢-6H-二吡啶并[3,2-B:2',3'-E][1,4]二氮杂卓-6-酮 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 14.0h， 以43%的产率得到methyl 3'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethoxy]-[1,1'-biphenyl]-4-carboxylate
  参考文献：
  名称：

  Non-nucleoside reverse transcriptase inhibitors

  摘要：

  通过式I表示的化合物：其中R2从H、(C1-4)烷基、卤素、卤代烷基、OH、(C1-6)烷氧基、NH(C1-4烷基)或N(C1-4烷基)2的组中选择；R4为H或Me；R5为H或Me；R11为H、(C1-4)烷基、(C3-4)环烷基和(C1-4)烷基-(C3-4)环烷基；A为(C1-3)烷基的连接链；B为O或S；n为0或1；其中当n为0时：环C为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被取代；E为CONR12R13；CONHNR14R15；NR16COR17；NR18SO2(C1-6)烷基；SO2NR19R20；或SO2R21；或当n为1时：环C如上定义，E为单键或连接基；和环D为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被1至5个取代基取代；或其盐或前药作为HIV逆转录酶的抑制剂。

  公开号：

  US20040006071A1

文献信息

• NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP1506195B1

  公开（公告）日：2008-10-29
• US6806265B2
  申请人：——

  公开号：US6806265B2

  公开（公告）日：2004-10-19
• [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS NON NUCLEOSIDIQUE DE TRANSCRIPTASE INVERSE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2003097644A2

  公开（公告）日：2003-11-27

  Compounds represented by formula (I), wherein R2 is selected from the group consisting of H, (C1-4)alkyl, halo, haloalkyl, OH, (C1-6)alkoxy, NH(C1-4alkyl) or N(C1-4alkyl)2; R4 is H or Me; R5 is H or Me; R11 is H, (C1-4)alkyl, (C3-4)cycloalkyl and (C1-4)alkyl-(C3-4)cycloalkyl; A is a connecting chain of (C1-3)alkyl; B is O or S; n is 0 or 1; wherein when n is 0: Ring C is 6- or 10-membered aryl or 5- or 6-membered heterocycle having from 1 to 4 heteroatoms selected from the group consisting of O, N, and S, said aryl and said heterocycle being optionally substituted; and E is CONR12R13 ; CONHNR14R15; NR16COR17; NR18SO2(C1-6)alkyl; SO2NR19R20; or SO2R21; or when n is 1: Ring C is as defined above and E is a single bond or a connecting group; and Ring D is 6- or 10-membered aryl or 5- or 6-membered heterocycle having from 1 to 4 heteroatoms selected from the group consisting of O, N, and S, said aryl and said heterocycle being optionally substituted with from 1 to 5 substituents; or a salt or a prodrug thereof are provided as inhibitors of HIV reverse transcriptase.
• Non-nucleoside reverse transcriptase inhibitors
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20040006071A1

  公开（公告）日：2004-01-08

  Compounds represented by formula I: 1 wherein R 2 is selected from the group consisting of H, (C 1-4 )alkyl, halo, haloalkyl, OH, (C 1-6 )alkoxy, NH(C 1-4 alkyl) or N(C 1-4 alkyl) 2 ; R 4 is H or Me; R 5 is H or Me; R 11 is H, (C 1-4 )alkyl, (C 3-4 )cycloalkyl and (C 1-4 )alkyl-(C 3-4 )cycloalkyl; A is a connecting chain of (C 1-3 )alkyl; B is O or S; n is 0 or 1; wherein when n is 0: Ring C is 6- or 10-membered aryl or 5- or 6-membered heterocycle having from 1 to 4 heteroatoms selected from the group consisting of O, N, and S, said aryl and said heterocycle being optionally substituted; and E is CONR 12 R 13 ; CONHNR 14 R 15 ; NR 16 COR 17 ; NR 18 SO 2 (C 1-6 )alkyl; SO 2 NR 19 R 20 ; or SO 2 R 21 ; or when n is 1: Ring C is as defined above and E is a single bond or a connecting group; and Ring D is 6- or 10-membered aryl or 5- or 6-membered heterocycle having from 1 to 4 heteroatoms selected from the group consisting of O, N, and S, said aryl and said heterocycle being optionally substituted with from 1 to 5 substituents; or a salt or a prodrug thereof are provided as inhibitors of HIV reverse transcriptase.

  通过式I表示的化合物：其中R2从H、(C1-4)烷基、卤素、卤代烷基、OH、(C1-6)烷氧基、NH(C1-4烷基)或N(C1-4烷基)2的组中选择；R4为H或Me；R5为H或Me；R11为H、(C1-4)烷基、(C3-4)环烷基和(C1-4)烷基-(C3-4)环烷基；A为(C1-3)烷基的连接链；B为O或S；n为0或1；其中当n为0时：环C为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被取代；E为CONR12R13；CONHNR14R15；NR16COR17；NR18SO2(C1-6)烷基；SO2NR19R20；或SO2R21；或当n为1时：环C如上定义，E为单键或连接基；和环D为具有1至4个来自O、N和S的杂原子的6-或10-成员芳基或5-或6-成员杂环，所述芳基和所述杂环可选地被1至5个取代基取代；或其盐或前药作为HIV逆转录酶的抑制剂。