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

• ChemBase编号: 776249
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1c(onc1COC)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)CC
• Canonical SMILES: COCc1noc(n1)CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)CC
• InChI: InChI=1S/C17H30N4O3/c1-3-20(11-16-18-15(12-23-2)19-24-16)13-17(22)8-6-10-21-9-5-4-7-14(17)21/h14,22H,3-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: PXKCFFSLYCLVGD-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8970137
• LogD (pH = 7.4): -1.0142198
• Log P: 0.9301035
• 摩尔折射率: 93.5946 cm^3
• 极化性: 35.98923 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.37
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7