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

• ChemBase编号: 453330
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H19N3O2/c1-20-14-6-3-12(4-7-14)16-17-15(21-18-16)10-19-9-11-2-5-13(19)8-11/h3-4,6-7,11,13H,2,5,8-10H2,1H3/t11-,13-/m0/s1
• InChIKey: IXFZTHCWGASYDE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 0.4583893
• LogD (pH = 7.4): 2.2137747
• Log P: 2.8202627
• 摩尔折射率: 90.9703 cm^3
• 极化性: 31.186516 Å^3
• 极化表面积: 51.39 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: 2.42
• LOG S: -2.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3