12-(4-chlorophenyl)sulfonyl-N,N-dimethyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-3-amine | 1227476-10-9

• 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: 12-(4-chlorophenyl)sulfonyl-N,N-dimethyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-3-amine
• CAS: 1227476-10-9
• 化学式: C₁₇H₂₁ClN₄O₂S
• 分子量: 380.898
• InChiKey: QNYADJHHTWVLEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  77.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 12-(4-chlorobenzenesulfonyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-3-ylamine 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 12-(4-chlorophenyl)sulfonyl-N,N-dimethyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-3-amine
  参考文献：
  名称：

  Discovery of sulfonamide–pyrazole γ-secretase inhibitors

  摘要：

  Utilizing a pharmacophore hypothesis, previously described gamma-secretase inhibiting HTS hits were evolved into novel tricyclic sulfonamide-pyrazoles, with high in vitro potency, good brain penetration, low metabolic stability, and high clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.050

文献信息

• Discovery of sulfonamide–pyrazole γ-secretase inhibitors
  作者：Matthew N. Mattson、Martin L. Neitzel、David A. Quincy、Christopher M. Semko、Albert W. Garofalo、Pamela S. Keim、Andrei W. Konradi、Michael A. Pleiss、Hing L. Sham、Elizabeth F. Brigham、Erich G. Goldbach、Hongbin Zhang、John-Michael Sauer、Guriqbal S. Basi

  DOI：10.1016/j.bmcl.2010.02.050

  日期：2010.4

  Utilizing a pharmacophore hypothesis, previously described gamma-secretase inhibiting HTS hits were evolved into novel tricyclic sulfonamide-pyrazoles, with high in vitro potency, good brain penetration, low metabolic stability, and high clearance. (C) 2010 Elsevier Ltd. All rights reserved.