(1R,2S,6R,7S)-4-[(4-methoxypyridin-2-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 441492
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O/c1-20-15-6-7-18-14(8-15)9-19-10-16-12-2-3-13(5-4-12)17(16)11-19/h6-8,12-13,16-17H,2-5,9-11H2,1H3/t12-,13+,16-,17+
• InChIKey: IGDPKRJAYMRESA-AZQPONJRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[(4-methoxypyridin-2-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[(4-methoxypyridin-2-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(4-methoxy-2-pyridinyl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71528184
• LogD (pH = 7.4): 0.9853932
• Log P: 2.2922375
• 摩尔折射率: 79.5638 cm^3
• 极化性: 31.545353 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.69
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3