2-(2-methoxyethoxy)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 430228
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)COCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N4O4/c1-24-6-7-25-12-16(22)21-10-13-2-3-14(21)11-20(9-13)17(23)15-8-18-4-5-19-15/h4-5,8,13-14H,2-3,6-7,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: CEDBVDQANHGVSF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methoxyethoxy)acetyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.773344
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3552535
• LogD (pH = 7.4): -1.3552532
• Log P: -1.3552532
• 摩尔折射率: 89.8836 cm^3
• 极化性: 34.7048 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.24
• LOG S: -1.99
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6