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

• ChemBase编号: 383971
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c(onc1C)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C14H16N4O/c1-9-16-14(19-17-9)11-3-5-13(15-7-11)18-8-10-2-4-12(18)6-10/h3,5,7,10,12H,2,4,6,8H2,1H3/t10-,12-/m0/s1
• InChIKey: CUDZOTDRRHANSK-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(3-methyl-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): 2.6426842
• LogD (pH = 7.4): 2.7199118
• Log P: 2.7209954
• 摩尔折射率: 83.5375 cm^3
• 极化性: 27.314528 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.92
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2