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

• ChemBase编号: 842005
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(onc1COC)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H18N4O2/c1-20-9-13-17-15(21-18-13)11-3-5-14(16-7-11)19-8-10-2-4-12(19)6-10/h3,5,7,10,12H,2,4,6,8-9H2,1H3/t10-,12-/m0/s1
• InChIKey: IGPMFFNLMHXVQK-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.72
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4135122
• LogD (pH = 7.4): 2.490348
• Log P: 2.4914258
• 摩尔折射率: 89.9909 cm^3
• 极化性: 29.938183 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5