Nortropanoline | 127414-85-1

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 托烷生物碱
• 英文名称: Nortropanoline
• 英文别名: 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• CAS: 127414-85-1
• 化学式: C₇H₁₃NO₄
• mdl: MFCD24392763
• 分子量: 175.18
• InChiKey: FXFBVZOJVHCEDO-UHFFFAOYSA-N

物化性质

• 沸点：
  341.0±42.0 °C(Predicted)
• 密度：
  1.722

计算性质

• 辛醇/水分配系数(LogP)：
  -2.4
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  93
• 氢给体数：
  5
• 氢受体数：
  5

文献信息

• ELUCIDATING LIGAND-BINDING INFORMATION BASED ON PROTEIN TEMPLATES
  申请人：Skolnick Jeffrey

  公开号：US20110098238A1

  公开（公告）日：2011-04-28

  A method, computer-readable medium, and system for identifying compounds from chemical libraries that can be used for the therapeutic treatment of a disease or used as lead compounds in a drug development program. In particular, information from homologous proteins is used to predict, for a target protein, molecular functions that can be used to screen libraries of compounds for individual compounds that are predicted to have high binding affinities for the target protein.