(1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine

• ChemBase编号: 409718
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)CC
• Canonical SMILES: CCc1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H25N3O/c1-2-14-16-15(19-17-14)9-8-12-6-5-11-18-10-4-3-7-13(12)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: WYXUZKBRQBCHIE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28817374
• LogD (pH = 7.4): 1.2224592
• Log P: 3.1275356
• 摩尔折射率: 77.0037 cm^3
• 极化性: 29.286802 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4