(1S,5R)-6-(oxane-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 648814
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C2CCOCC2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)C1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-17(14-3-7-25-8-4-14)22-11-13-1-2-15(22)12-21(10-13)18(24)16-9-19-5-6-20-16/h5-6,9,13-15H,1-4,7-8,10-12H2/t13-,15+/m0/s1
• InChIKey: ZOZIQSUZRODLCA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(oxane-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(oxane-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71315295
• LogD (pH = 7.4): -0.71315044
• Log P: -0.71315044
• 摩尔折射率: 91.1374 cm^3
• 极化性: 35.089012 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2