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

• ChemBase编号: 618477
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: Cc1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H23N3O/c1-11-15-14(18-16-11)8-7-12-5-4-10-17-9-3-2-6-13(12)17/h12-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: NVAHWQSZITXUCA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-[2-(3-methyl-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): -0.93718636
• LogD (pH = 7.4): 0.5733874
• Log P: 2.4785657
• 摩尔折射率: 72.3768 cm^3
• 极化性: 27.447382 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.87
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3