(2R,3R)-3-(3-(cyclopentyloxy)-4-methoxyphenyl)-1-((3aR,6S,7aS)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-3-phenyl-2-(pyridin-4-yl)propan-1-one | 468737-13-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: (2R,3R)-3-(3-(cyclopentyloxy)-4-methoxyphenyl)-1-((3aR,6S,7aS)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-3-phenyl-2-(pyridin-4-yl)propan-1-one
• CAS: 468737-13-5
• 化学式: C₃₆H₄₂N₂O₅S
• 分子量: 614.806
• InChiKey: IZLPHMPWDTWQPK-FZMXKGOESA-N

物化性质

• 沸点：
  725.2±70.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.69
• 重原子数：
  44.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  85.8
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2R,3R)-3-(3-(cyclopentyloxy)-4-methoxyphenyl)-1-((3aR,6S,7aS)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-3-phenyl-2-(pyridin-4-yl)propan-1-one 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 4-[(2R)-2-(3-环戊基氧基-4-甲氧基苯基)-2-苯基乙基]吡啶
  参考文献：
  名称：

  CDP840. A prototype of a novel class of orally active anti-Inflammatory phosphodiesterase 4 inhibitors

  摘要：

  The discovery, synthesis and biological activity of a series of triarylethane phosphodiesterase 4 inhibitors is described. Structure-activity relationship studies are presented for CDP840 29), a potent, chiral, selective inhibitor of PDE 4 (IC50 4nM). CDP840 is non-emetic in the ferret at 30 mg kg(-1) (po), active in models of inflammation and reverses ozone-induced bronchial hyperreactivity in the guinea pig. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00202-0
• 作为产物：
  描述：

  3-环戊氧-4-甲氧基苯甲醛 在 哌啶 、 sodium hydroxide 、 氯化亚砜 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 (2R,3R)-3-(3-(cyclopentyloxy)-4-methoxyphenyl)-1-((3aR,6S,7aS)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-3-phenyl-2-(pyridin-4-yl)propan-1-one
  参考文献：
  名称：

  CDP840. A prototype of a novel class of orally active anti-Inflammatory phosphodiesterase 4 inhibitors

  摘要：

  The discovery, synthesis and biological activity of a series of triarylethane phosphodiesterase 4 inhibitors is described. Structure-activity relationship studies are presented for CDP840 29), a potent, chiral, selective inhibitor of PDE 4 (IC50 4nM). CDP840 is non-emetic in the ferret at 30 mg kg(-1) (po), active in models of inflammation and reverses ozone-induced bronchial hyperreactivity in the guinea pig. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00202-0