[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: [5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
• 化学式: C₂₇H₄₀N₂O₇
• 分子量: 504.6
• InChiKey: ZLVQUMWIETWGHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  126
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• Crystal Structure of Biotin Carboxylase (Bc) Domain of Acetyl-Coenzyme a Carboxylase and Methods of Use Thereof
  申请人：Shen Yang

  公开号：US20090215627A1

  公开（公告）日：2009-08-27

  A crystal comprising a biotin carboxylase domain of acetyl-CoA carboxylase is described, along with a computer-based method for identifying compounds that modulates activity of acetyl-CoA carboxylase, a computer-based method for rationally designing a compound that modulates activity of acetyl-CoA carboxylase, along with compounds produced by such methods, as well as compositions and methods of use thereof.