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

• ChemBase编号: 587447
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H20N6O/c1-12-6-21-15(7-20-12)17(24)23-10-13-2-3-14(23)11-22(9-13)16-8-18-4-5-19-16/h4-8,13-14H,2-3,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: OUOJSVCLFDPVBJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-pyrazinyl)carbonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17955817
• LogD (pH = 7.4): -0.1794489
• Log P: -0.1794475
• 摩尔折射率: 89.2052 cm^3
• 极化性: 33.54402 Å^3
• 极化表面积: 75.11 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: -0.09
• LOG S: -2.8
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2