2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 449315
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(18-9-21-7-8-22-18)26-11-14-5-6-15(12-26)25(10-14)13-19-23-16-3-1-2-4-17(16)24-19/h1-4,7-9,14-15H,5-6,10-13H2,(H,23,24)/t14-,15-/m1/s1
• InChIKey: LKNQBXDJVIAMIS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34332916
• LogD (pH = 7.4): 0.6675493
• Log P: 0.7228472
• 摩尔折射率: 100.9656 cm^3
• 极化性: 40.085384 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3