2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 627192
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cn1cncc1
• InChI: InChI=1S/C16H20N6O/c23-16(11-20-6-5-18-12-20)22-9-13-1-2-14(22)10-21(8-13)15-7-17-3-4-19-15/h3-7,12-14H,1-2,8-11H2/t13-,14+/m0/s1
• InChIKey: OSGOJPUKGFTTKY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(2-pyrazinyl)-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): -0.859636
• LogD (pH = 7.4): -0.39509472
• Log P: -0.3357167
• 摩尔折射率: 85.9794 cm^3
• 极化性: 32.43295 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3