(3S,8S,9S,12S)-3-(1,1-二甲基乙基)-12-[1,1-二(甲基-d3)乙基-2,2,2-d3]-8-羟基-4,11-二氧代-9-(苯基甲基)-6-[[4-(2-吡啶基)苯基]甲基]-2,5,6,10,13-五氮杂十四烷二酸1,14-二(甲基-d3)酯 | 1092540-56-1

• 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
• 中文名称: (3S,8S,9S,12S)-3-(1,1-二甲基乙基)-12-[1,1-二(甲基-d3)乙基-2,2,2-d3]-8-羟基-4,11-二氧代-9-(苯基甲基)-6-[[4-(2-吡啶基)苯基]甲基]-2,5,6,10,13-五氮杂十四烷二酸1,14-二(甲基-d3)酯
• 英文名称: D15-ataznavir
• 英文别名: 1,14-di(methyl-d3) (3S,8S,9S,12S)-3-(1,1-dimethylethyl)-12-[(1,1-dimethylethyl)-d9]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate；Deuterated Atazanivir-D3-1；trideuteriomethyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-4,4,4-trideuterio-2-(trideuteriomethoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• CAS: 1092540-56-1
• 化学式: C₃₈H₅₂N₆O₇
• 分子量: 719.748
• InChiKey: AXRYRYVKAWYZBR-ILCNTUBFSA-N

物化性质

• 溶解度：
  DMSO mg/mL 水 mg/mL 乙醇 mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  51
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  171
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (S)-2-(d3-methoxy-carbonylamino)-3,3-d9-dimethylbutanoic acid 、 在 O-(1,2-dihydro-2-oxo-1-pyridyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 作用下， 以 二氯甲烷 为溶剂， 生成 (3S,8S,9S,12S)-3-(1,1-二甲基乙基)-12-[1,1-二(甲基-d3)乙基-2,2,2-d3]-8-羟基-4,11-二氧代-9-(苯基甲基)-6-[[4-(2-吡啶基)苯基]甲基]-2,5,6,10,13-五氮杂十四烷二酸1,14-二(甲基-d3)酯
  参考文献：
  名称：

  Azapeptide derivatives as HIV protease inhibitors

  摘要：

  公开号：

  EP2003120B9

文献信息

• Azapeptide derivatives
  申请人：Harbeson Scott L.

  公开号：US20090036357A1

  公开（公告）日：2009-02-05

  This invention relates to novel compounds that are azapeptides, and pharmaceutically acceptable salts thereof. More specifically, the invention relates to novel azapeptide compounds that are derivatives of the HIV protease inhibitor atazanavir sulfate. This invention also provides pyrogen-free compositions comprising one or more compounds of the invention and a carrier, and the use of the disclosed compounds and compositions in methods of treating diseases and conditions that are treated by administering HIV protease inhibitors. The invention also relates to the use of one or more of the disclosed compounds as reagents in analytical studies involving atazanavir.
• Azapeptide Derivatives
  申请人：Harbeson Scott L.

  公开号：US20110009355A1

  公开（公告）日：2011-01-13

  This invention relates to novel compounds that are azapeptides, and pharmaceutically acceptable salts thereof. More specifically, the invention relates to novel azapeptide compounds that are derivatives of the HIV protease inhibitor atazanavir sulfate. This invention also provides pyrogen-free compositions comprising one or more compounds of the invention and a carrier, and the use of the disclosed compounds and compositions in methods of treating diseases and conditions that are treated by administering HIV protease inhibitors. The invention also relates to the use of one or more of the disclosed compounds as reagents in analytical studies involving atazanavir.
• AZAPEPTIDE DERIVATIVES
  申请人：Harbeson Scott L.

  公开号：US20120165288A1

  公开（公告）日：2012-06-28

  This invention relates to novel compounds that are azapeptides, and pharmaceutically acceptable salts thereof. More specifically, the invention relates to novel azapeptide compounds that are derivatives of the HIV protease inhibitor atazanavir sulfate. This invention also provides pyrogen-free compositions comprising one or more compounds of the invention and a carrier, and the use of the disclosed compounds and compositions in methods of treating diseases and conditions that are treated by administering HIV protease inhibitors. The invention also relates to the use of one or more of the disclosed compounds as reagents in analytical studies involving atazanavir.
• US8158805B2
  申请人：——

  公开号：US8158805B2

  公开（公告）日：2012-04-17
• Azapeptide derivatives as HIV protease inhibitors
  申请人：CoNCERT Pharmaceuticals, Inc.

  公开号：EP2003120B9

  公开（公告）日：2010-06-02