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

• ChemBase编号: 671238
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(nnc(o1)CC)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CCc1nnc(o1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H28N4O/c1-3-15-17-18-16(21-15)12-19(2)11-13-7-6-10-20-9-5-4-8-14(13)20/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GDIDREBOKHNKMU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0993822
• LogD (pH = 7.4): -0.76461256
• Log P: 1.2319461
• 摩尔折射率: 85.9034 cm^3
• 极化性: 32.73199 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.29
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5