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

• ChemBase编号: 503185
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(onc1CC(C)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)11-16-19-17(24-20-16)12-21(3)13-18(23)8-6-10-22-9-5-4-7-15(18)22/h14-15,23H,4-13H2,1-3H3/t15-,18-/m1/s1
• InChIKey: VHKYQGKTVUIIIH-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5709219
• LogD (pH = 7.4): 0.13722973
• Log P: 2.1870291
• 摩尔折射率: 96.1691 cm^3
• 极化性: 37.040306 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.57
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6