[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 716048
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(noc1CCC)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CCCc1onc(n1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C17H30N4O/c1-3-7-17-18-16(19-22-17)13-20(2)12-14-8-6-11-21-10-5-4-9-15(14)21/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZRQRUEPAPKXTLP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9970388
• LogD (pH = 7.4): 0.88028
• Log P: 2.8370006
• 摩尔折射率: 90.3786 cm^3
• 极化性: 34.573025 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6