N-[5-[(1R)-2-[[(1R)-1-naphthalen-1-yl-2-phenylethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide | 170688-90-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: N-[5-[(1R)-2-[[(1R)-1-naphthalen-1-yl-2-phenylethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
• CAS: 170688-90-1
• 化学式: C₄₀H₄₈N₂O₄SSi
• 分子量: 680.984
• InChiKey: URSYUSJMEZTDOG-PJKFIHJXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.43
• 重原子数：
  48
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  85
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-[5-[(1R)-2-[[(1R)-1-naphthalen-1-yl-2-phenylethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide 在 三氟乙酸 作用下， 以 甲醇 为溶剂， 生成 N-{2-Benzyloxy-5-[(R)-1-hydroxy-2-((R)-1-naphthalen-1-yl-2-phenyl-ethylamino)-ethyl]-phenyl}-methanesulfonamide
  参考文献：
  名称：

  BMS-196085: A potent and selective full agonist of the human β3 adrenergic receptor

  摘要：

  A series of 4-hydroxy-3-methylsulfonanilido-1,2-diarylethylamines were prepared and evaluated for their human beta (3) adrenergic receptor agonist activity. SAR studies led to the identification of BMS-196085 (25), a potent beta (3) full agonist (K-i = 21 nM, 95% activation) with partial agonist (45%) activity at the beta (1) receptor. Based on its desirable in vitro and in vivo properties, BMS-196085 was chosen for clinical evaluation. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00629-1
• 作为产物：
  描述：

  1-萘甲醛 在 lead(IV) acetate 、 盐酸 、 cerium(III) chloride 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成 N-[5-[(1R)-2-[[(1R)-1-naphthalen-1-yl-2-phenylethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
  参考文献：
  名称：

  BMS-196085: A potent and selective full agonist of the human β3 adrenergic receptor

  摘要：

  A series of 4-hydroxy-3-methylsulfonanilido-1,2-diarylethylamines were prepared and evaluated for their human beta (3) adrenergic receptor agonist activity. SAR studies led to the identification of BMS-196085 (25), a potent beta (3) full agonist (K-i = 21 nM, 95% activation) with partial agonist (45%) activity at the beta (1) receptor. Based on its desirable in vitro and in vivo properties, BMS-196085 was chosen for clinical evaluation. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00629-1