2-Ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one | 1422738-72-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-Ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 英文别名: 2-ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• CAS: 1422738-72-4
• 化学式: C₂₂H₂₂N₄O₂
• 分子量: 374.442
• InChiKey: AVTACUMKVITNMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-Ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 在 2,6-二甲基吡啶 、 三甲基溴硅烷 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 1.0h， 生成 [4-[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)ethyl]phenoxy]methylphosphonic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of phosphonate analogues of nevirapine

  摘要：

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.049
• 作为产物：
  描述：

  5,11-dihydro-11-ethyl-8-iodo-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 platinum(IV) oxide 、 bis(triphenylphosphine)palladium(II) dichloride 、 palladium 10% on activated carbon 、 氢气 、 三乙胺 作用下， 以 乙醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 20.0~90.0 ℃ 、1.03 MPa 条件下， 反应 21.0h， 生成 2-Ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
  参考文献：
  名称：

  Synthesis and biological evaluation of phosphonate analogues of nevirapine

  摘要：

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.049

文献信息

• Synthesis and biological evaluation of phosphonate analogues of nevirapine
  作者：Jay Parrish、Leah Tong、Michael Wang、Xiaowu Chen、Eric B. Lansdon、Carina Cannizzaro、Xubin Zheng、Manoj C. Desai、Lianhong Xu

  DOI：10.1016/j.bmcl.2012.12.049

  日期：2013.3

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.