(1R,9aR)-1-[({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 552806
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(onc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@]1(CNCc2noc(n2)c2ccc3c(c2)OCO3)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O4/c25-20(7-3-9-24-8-2-1-4-17(20)24)12-21-11-18-22-19(28-23-18)14-5-6-15-16(10-14)27-13-26-15/h5-6,10,17,21,25H,1-4,7-9,11-13H2/t17-,20-/m1/s1
• InChIKey: HFBRFZJAYXWASM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[({[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.838667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8561738
• LogD (pH = 7.4): -0.16324076
• Log P: 1.9323717
• 摩尔折射率: 113.5257 cm^3
• 极化性: 40.670563 Å^3
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.49
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 5