(1R,3s,6r,8S)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 564228
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(noc1CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H25N3O2/c1-24-18-4-2-16(3-5-18)20-21-19(25-22-20)12-23-11-15-7-13-6-14(8-15)10-17(23)9-13/h2-5,13-15,17H,6-12H2,1H3/t13-,14+,15+,17-
• InChIKey: IPUXLAUYYYZJPY-IUGPZWINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6807289
• LogD (pH = 7.4): 2.4079535
• Log P: 3.8061683
• 摩尔折射率: 107.4673 cm^3
• 极化性: 37.82448 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: 3.85
• LOG S: -3.95
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3