[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 460625
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(onc1CCOC)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: COCCc1noc(n1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C17H30N4O2/c1-20(13-17-18-16(19-23-17)8-11-22-2)12-14-6-5-10-21-9-4-3-7-15(14)21/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SFZIORJGXLYKDX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.643844
• LogD (pH = 7.4): -0.2605191
• Log P: 1.729002
• 摩尔折射率: 92.3035 cm^3
• 极化性: 35.273045 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.79
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7