N-{5-[(R)-2-((R)-1-Benzo[1,3]dioxol-5-yl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-2-benzyloxy-phenyl}-methanesulfonamide | 170687-99-7

• 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-[(R)-2-((R)-1-Benzo[1,3]dioxol-5-yl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-2-benzyloxy-phenyl}-methanesulfonamide
• CAS: 170687-99-7
• 化学式: C₃₁H₃₂N₂O₆S
• 分子量: 560.671
• InChiKey: RUQUIOXLXNASQP-IAPPQJPRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.97
• 重原子数：
  40.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  106.12
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-{5-[(R)-2-((R)-1-Benzo[1,3]dioxol-5-yl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-2-benzyloxy-phenyl}-methanesulfonamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 N-{5-[(R)-2-((R)-1-Benzo[1,3]dioxol-5-yl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-2-hydroxy-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：

  (R)-α-(1,3-Benzodioxol-5-yl)benzeneethanamine 在 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 N-{5-[(R)-2-((R)-1-Benzo[1,3]dioxol-5-yl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-2-benzyloxy-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