tert-butyl (3R)-4-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate | 220682-47-3

• 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: tert-butyl (3R)-4-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
• CAS: 220682-47-3
• 化学式: C₃₃H₃₇NO₄
• 分子量: 511.661
• InChiKey: SQKVHISMCQVURK-GFKSZRKTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl (3R)-4-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Potent P1′ biphenylmethyl substituted aggrecanase inhibitors

  摘要：

  A series of cis-1(S)2(R)-amino-2-indanol based compounds with a biphenylmethyl group at the P1' position was found to be potent aggrecanase inhibitors. Both compounds 2j and 2n possessed very high aggrecanase affinity (IC50 = 1.5 nM), and showed excellent selectivity over MMP-1 and MMP-9, with moderate selectivity against MMP-2. (C) 2001 Bristol-Myers Squibb Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00704-1
• 作为产物：
  描述：

  在 palladium diacetate 、 sodium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 tert-butyl (3R)-4-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
  参考文献：
  名称：

  Potent P1′ biphenylmethyl substituted aggrecanase inhibitors

  摘要：

  A series of cis-1(S)2(R)-amino-2-indanol based compounds with a biphenylmethyl group at the P1' position was found to be potent aggrecanase inhibitors. Both compounds 2j and 2n possessed very high aggrecanase affinity (IC50 = 1.5 nM), and showed excellent selectivity over MMP-1 and MMP-9, with moderate selectivity against MMP-2. (C) 2001 Bristol-Myers Squibb Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00704-1