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

• ChemBase编号: 436404
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O2/c1-26-18-7-3-14(4-8-18)11-19-23-21(27-24-19)16-5-9-20(22-12-16)25-13-15-2-6-17(25)10-15/h3-5,7-9,12,15,17H,2,6,10-11,13H2,1H3/t15-,17-/m0/s1
• InChIKey: WZMQWXPDDVEJLP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-{3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{5-[3-(4-methoxybenzyl)-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): 4.2527943
• LogD (pH = 7.4): 4.329946
• Log P: 4.331029
• 摩尔折射率: 114.7226 cm^3
• 极化性: 39.417973 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.16
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4