5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase编号: 684287
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H24N4O3/c22-16-8-18-15(7-19-16)17(23)21-10-12-1-2-14(21)11-20(9-12)13-3-5-24-6-4-13/h7-8,12-14H,1-6,9-11H2,(H,19,22)/t12-,14+/m0/s1
• InChIKey: CXQBXGILGNRATM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• 别名: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.793924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.35764
• LogD (pH = 7.4): -1.8163452
• Log P: -0.539292
• 摩尔折射率: 88.8854 cm^3
• 极化性: 34.164738 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2