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

• ChemBase编号: 396691
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: c1ncc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H20N6/c1-2-13-10-21(15-7-16-3-4-19-15)9-12(1)8-20(13)11-14-17-5-6-18-14/h3-7,12-13H,1-2,8-11H2,(H,17,18)/t12-,13-/m1/s1
• InChIKey: DCQMGZMDKAUQMP-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3107866
• LogD (pH = 7.4): 0.15028463
• Log P: 0.33677763
• 摩尔折射率: 81.2522 cm^3
• 极化性: 30.884687 Å^3
• 极化表面积: 60.94 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: 0.7
• LOG S: -0.86
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3