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

• ChemBase编号: 464195
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1occc1
• Canonical SMILES: O[C@@]1(CNCc2noc(n2)c2ccco2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H24N4O3/c22-17(7-4-9-21-8-2-1-6-14(17)21)12-18-11-15-19-16(24-20-15)13-5-3-10-23-13/h3,5,10,14,18,22H,1-2,4,6-9,11-12H2/t14-,17-/m1/s1
• InChIKey: NLVKPYVEWKMADI-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.480557
• LogD (pH = 7.4): -0.7889284
• Log P: 1.3008691
• 摩尔折射率: 100.1497 cm^3
• 极化性: 35.09056 Å^3
• 极化表面积: 87.56 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: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.87
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 5