[2-[[4-[(1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[[4-[[1-[(2-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[4-[[4-[[5-ethenyl-1-[(4-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 金鸡纳生物碱
• 英文名称: [2-[[4-[(1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[[4-[[1-[(2-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[4-[[4-[[5-ethenyl-1-[(4-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
• 英文别名: [2-[[4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[[4-[[1-[(2-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid;[4-[[4-[[5-ethenyl-1-[(4-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
• 化学式: C103H120B4N6O14+6
• 分子量: 1709.3
• InChiKey: AKXAVWCDPXZKMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.51
• 重原子数：
  127
• 可旋转键数：
  28
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  262
• 氢给体数：
  11
• 氢受体数：
  14