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

• ChemBase编号: 787665
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H20N4O2/c1-25-17-7-3-14(4-8-17)19-22-20(26-23-19)15-5-9-18(21-11-15)24-12-13-2-6-16(24)10-13/h3-5,7-9,11,13,16H,2,6,10,12H2,1H3/t13-,16-/m0/s1
• InChIKey: WPSZIGBUKASCDJ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{5-[3-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.290433
• LogD (pH = 7.4): 4.3671746
• Log P: 4.368251
• 摩尔折射率: 120.7874 cm^3
• 极化性: 38.341446 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.19
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3