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

• ChemBase编号: 831849
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(noc1C(C)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H30N4O/c1-13(2)17-18-16(19-22-17)12-20(3)11-14-7-6-10-21-9-5-4-8-15(14)21/h13-15H,4-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WWLBHDKGCWCBRK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-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): -0.87850803
• LogD (pH = 7.4): 0.99684846
• Log P: 2.9534228
• 摩尔折射率: 90.3521 cm^3
• 极化性: 34.57281 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: 2.65
• LOG S: -2.69
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5