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

• ChemBase编号: 611478
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H22N6O/c28-21(18-4-2-1-3-17(18)20-24-9-10-25-20)27-13-15-5-6-16(27)14-26(12-15)19-11-22-7-8-23-19/h1-4,7-11,15-16H,5-6,12-14H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: HLPWTVOMNOWOBE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0793203
• LogD (pH = 7.4): 1.6260418
• Log P: 1.6449771
• 摩尔折射率: 117.3559 cm^3
• 极化性: 40.61802 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3