(1S,5R)-3-(pyrazin-2-yl)-6-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 637631
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H22N6O/c28-21(18-4-1-2-5-19(18)27-11-3-8-24-27)26-14-16-6-7-17(26)15-25(13-16)20-12-22-9-10-23-20/h1-5,8-12,16-17H,6-7,13-15H2/t16-,17+/m0/s1
• InChIKey: BYCHHHXUDSUKTL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-[2-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[2-(1H-pyrazol-1-yl)benzoyl]-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): 1.8243299
• LogD (pH = 7.4): 1.8244933
• Log P: 1.8244953
• 摩尔折射率: 107.6612 cm^3
• 极化性: 40.61664 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: 1.33
• LOG S: -3.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3