N-ethyl-N-((7S,10R)-2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-7-methoxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-10-yl)-N,N-dimethylethanediamide | 1220510-49-5

• 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
• 英文名称: N-ethyl-N-((7S,10R)-2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-7-methoxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-10-yl)-N,N-dimethylethanediamide
• 英文别名: N-Ethyl-N-((7S,10R)-2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-7-methoxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-10-yl)-N',N'-dimethylethanediamide；N'-ethyl-N'-[(7S,10R)-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N-dimethyloxamide
• CAS: 1220510-49-5
• 化学式: C₂₄H₃₀FN₅O₆
• 分子量: 503.531
• InChiKey: FMNVZVQERSKYIJ-DLBZAZTESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (7S,10R)-10-[[(dimethylamino)(oxo)acetyl](ethyl)amino]-2-{[(4-fluorobenzyl)amino]carbonyl}-7-methoxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-3-yl methanesulfonate 在 异丙醇 、 sodium hydroxide 、 盐酸 作用下， 以 异丙醇 为溶剂， 反应 0.5h， 生成 N-ethyl-N-((7S,10R)-2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-7-methoxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-10-yl)-N,N-dimethylethanediamide
  参考文献：
  名称：

  [EN] HIV INTEGRASE INHIBITORS
  [FR] INHIBITEURS DE L'INTÉGRASE DU VIH

  摘要：

  公开号：

  WO2010042391A3

文献信息

• [EN] SPIROCYCLIC HETEROCYCLE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES SPIROCYCLIQUES UTILES EN TANT QU'INHIBITEURS DE L'INTÉGRASE DU VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2015095258A1

  公开（公告）日：2015-06-25

  The present invention relates to Spirocyclic Heterocycle Compounds of Formula (I): and pharmaceutically acceptable salts thereof, wherein A, B, X, Y, R1, R2 and R11 are as defined herein. The present invention also relates to compositions comprising at least one Spirocyclic Heterocycle Compound, and methods of using the Spirocyclic Heterocycle Compounds for treating or preventing HIV infection in a subject.

  本发明涉及式（I）的螺环杂环化合物及其药学上可接受的盐，其中A、B、X、Y、R1、R2和R11如本文所定义。本发明还涉及包含至少一种螺环杂环化合物的组合物，以及使用该螺环杂环化合物治疗或预防受试者HIV感染的方法。
• NUCLEOSIDE KINASE BYPASS COMPOSITIONS AND METHODS
  申请人：MERCK SHARP & DOHME CORP.

  公开号：US20150315221A1

  公开（公告）日：2015-11-05

  The present invention relates to disulfide masked prodrug compounds, compositions and methods that are amenable to bioactivation by a reducing agent such as glutathione. Such disulfide based compounds, compositions, and methods can be useful, for example, in providing novel prodrugs for use as therapeutics.

  本发明涉及一种二硫化物掩蔽的前药化合物、组合物和方法，这些化合物、组合物和方法可通过还原剂如谷胱甘肽进行生物活化。这种基于二硫化物的化合物、组合物和方法可以用于提供新型前药，例如用作治疗药物。
• HIV INTEGRASE INHIBITORS
  申请人：Isaacs Richard C. A.

  公开号：US20100087419A1

  公开（公告）日：2010-04-08

  Compounds of Formula I are inhibitors of HIV integrase and inhibitors of HIV replication: wherein X 1 , X 2 , Y, R 1A , R 1B , R 2 and R 3 are defined herein. The compounds are useful for the prophylaxis or treatment of infection by HIV and the prophylaxis, treatment, or delay in the onset or progression of AIDS. The compounds are employed against HIV infection and AIDS as compounds per se (or as hydrates or solvates thereof) or in the form of pharmaceutically acceptable salts. The compounds and their salts can be employed as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines. Processes for making compounds of Formula I and intermediates thereof are also described.

  化合物I的公式是HIV整合酶的抑制剂和HIV复制的抑制剂：其中X1、X2、Y、R1A、R1B、R2和R3在此被定义。这些化合物可用于预防或治疗HIV感染以及预防、治疗或延缓艾滋病的发作或进展。这些化合物可作为化合物本身（或其水合物或溶剂化物）或以药学上可接受的盐的形式用于抗击HIV感染和艾滋病。这些化合物及其盐可作为药物组合物中的成分，可与其他抗病毒药物、免疫调节剂、抗生素或疫苗组合使用。此外还描述了制备化合物I及其中间体的方法。
• HIV integrase inhibitors
  申请人：Isaacs Richard C. A.

  公开号：US08513234B2

  公开（公告）日：2013-08-20

  Compounds of Formula I are inhibitors of HIV integrase and inhibitors of HIV replication: wherein X1, X2, Y, R1A, R1B, R2 and R3 are defined herein. The compounds are useful for the prophylaxis or treatment of infection by HIV and the prophylaxis, treatment, or delay in the onset or progression of AIDS. The compounds are employed against HIV infection and AIDS as compounds per se (or as hydrates or solvates thereof) or in the form of pharmaceutically acceptable salts. The compounds and their salts can be employed as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines. Processes for making compounds of Formula I and intermediates thereof are also described.

  公式I的化合物是HIV整合酶抑制剂和HIV复制抑制剂：其中X1，X2，Y，R1A，R1B，R2和R3在此被定义。这些化合物可用于预防或治疗HIV感染以及预防，治疗或延迟艾滋病的发作或进展。这些化合物可作为化合物本身（或其水合物或溶剂化物）或作为药学上可接受的盐的形式用于对抗HIV感染和艾滋病。这些化合物及其盐可作为药物组成部分，可选择与其他抗病毒药物，免疫调节剂，抗生素或疫苗组合使用。还描述了制备公式I化合物及其中间体的方法。
• SPIROCYCLIC HETERCYCLE COMPOUNDS USEFUL AS HIV INTEGRASE INHIBITORS
  申请人：Graham Thomas H.

  公开号：US20160317543A1

  公开（公告）日：2016-11-03

  The present invention relates to Spirocyclic Heterocycle Compounds of Formula (I): and pharmaceutically acceptable salts thereof, wherein A, B, X, Y, R 1 , R 2 and R 11 are as defined herein. The present invention also relates to compositions comprising at least one Spirocyclic Heterocycle Compound, and methods of using the Spirocyclic Heterocycle Compounds for treating or preventing HIV infection in a subject.