3-Isoquinolinecarboxamide, 2-[(2R,3S)-3-[[(2R)-2-(acetylamino)-3-methyl-3-(methylsulfonyl)-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-

• 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: 3-Isoquinolinecarboxamide, 2-[(2R,3S)-3-[[(2R)-2-(acetylamino)-3-methyl-3-(methylsulfonyl)-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-
• 英文别名: (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2R)-2-acetamido-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• 化学式: C₃₂H₅₂N₄O₆S
• 分子量: 620.8
• InChiKey: JFESLZKLWSHCAH-MUJQFDPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  43
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  153
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• NOVEL COMPOUNDS FOR USE AS HIV PROTEASE INHIBITORS
  申请人：F.HOFFMANN-LA ROCHE AG

  公开号：EP1339692A1

  公开（公告）日：2003-09-03
• US6472404B1
  申请人：——

  公开号：US6472404B1

  公开（公告）日：2002-10-29
• [EN] NOVEL COMPOUNDS FOR USE AS HIV PROTEASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSANTS SERVANT D'INHIBITEURS DE PROTEASE VIH
  申请人：HOFFMANN LA ROCHE

  公开号：WO2002042277A1

  公开（公告）日：2002-05-30

  Disclosed are compounds of general formula (I) and pharmaceutically acceptable salts thereof wherein R1 is H, hydroxy or NHR2 wherein R2 is H, alkyl, alkenyl, alkynyl, arylalkyl, heterocyclyalkyl, cycloalkyl, alkyl carbonyl, cycloalkyl carbonyl, aryl carbonyl, heterocyclyl carbonyl, aryl alkyl carbonyl, heterocyclyl alkyl carbonyl, alkyl oxy carbonyl, aryl alkyl oxy carbonyl, heterocyclyl alkyl oxy carbonyl, aryl heterocyclyl sulfonyl, alkyl sulfonyl, aryl sulfonyl, heterocyclyl sulfonyl or a group of formula (A) wherein X is O or S and R?7 and R8¿ independently are H, alkyl, aryl, heterocyclyl, aryl alkyl, heterocyclyl alkyl or R7 an R8 together with the notrogen atom to which they are attached form a saturated ring optionally containing a further hetero atom or a group (B) wherein when n=1, Y represents N, R9 is H or alkyl and R10 H, alkyl, aryl, alkyl, heterocyclyl alkyl, aryl, heterocyclyl or R?9 and R10¿ taken together with the hetero atom to which they are attached form a heterocycle R?11 and R12¿ independently are H or alkyl or R?11 and R12¿ taken together with the carbon atom to which they are attached form a cycle, R3, R4 independently are alkyl or taken together with the carbon atom to which they are attached form a carbocycle, R5 is alkyl, aryl alkyl, heterocyclyl alkyl or R?4 and R5¿ taken together with the carbon and sulfur atom to which they are attached form a heterocycle and R6 is alkyl, aryl alkyl, heterocyclyl alkyl, alkyl oxy alkyl, hydroxy alkyl, amino alkyl, fluoro alkyl and R13 is H or the residue of an inorganic ester and R15 is aryl, with the proviso that, if R?3, R4 and R5¿ are methyl, R6 is tert.butyl, R13 is H and if R15 is phenyl R2 is not benzyl oxycarbonyl and not 2-quinoline carbonyl. The compounds of formula (I) are potent inhibitors of the HIV aspartyl protease and can therefore be used in the treatment of HIV related diseases.