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

• ChemBase编号: 653905
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)C2CCC2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H22N4O2/c22-16(13-2-1-3-13)21-10-12-4-5-14(21)11-20(9-12)17(23)15-8-18-6-7-19-15/h6-8,12-14H,1-5,9-11H2/t12-,14+/m0/s1
• InChIKey: DKDVMVAYPMRCIG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclobutanecarbonyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclobutanecarbonyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylcarbonyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.090207145
• LogD (pH = 7.4): 0.09020865
• Log P: 0.090208665
• 摩尔折射率: 84.3869 cm^3
• 极化性: 32.531483 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.73
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2