(1R,2S,6R,7S)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 765434
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(onc1CCOC)CN1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H25N3O2/c1-20-7-6-15-17-16(21-18-15)10-19-8-13-11-2-3-12(5-4-11)14(13)9-19/h11-14H,2-10H2,1H3/t11-,12+,13-,14+
• InChIKey: QFSWQWHWJPGJNF-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8035107
• LogD (pH = 7.4): 0.984752
• Log P: 2.0175598
• 摩尔折射率: 81.5 cm^3
• 极化性: 31.184097 Å^3
• 极化表面积: 51.39 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: 2.43
• LOG S: -2.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5