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

• ChemBase编号: 785335
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H26N4O/c1-2-14-4-3-13(1)15-10-22(11-16(14)15)18-9-17(19-12-20-18)21-5-7-23-8-6-21/h9,12-16H,1-8,10-11H2/t13-,14+,15-,16+
• InChIKey: BDCSHXDPOWSCJE-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[6-(4-morpholinyl)-4-pyrimidinyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.620334
• LogD (pH = 7.4): 2.798486
• Log P: 2.9077046
• 摩尔折射率: 92.46 cm^3
• 极化性: 34.37052 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.78
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2