(1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 338917
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(onc1CC(C)C)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)7-15-19-17(22-20-15)13-4-6-16(18-9-13)21-10-12-3-5-14(21)8-12/h4,6,9,11-12,14H,3,5,7-8,10H2,1-2H3/t12-,14-/m0/s1
• InChIKey: ZHCSYKSHUFLZIX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0198574
• LogD (pH = 7.4): 4.097052
• Log P: 4.0981355
• 摩尔折射率: 97.314 cm^3
• 极化性: 32.83407 Å^3
• 极化表面积: 55.05 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: 3.63
• LOG S: -4.47
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3