(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408336
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1cnccn1
• InChI: InChI=1S/C17H22N6O/c1-12-16(21-11-20-12)10-22-7-13-2-3-14(9-22)23(8-13)17(24)15-6-18-4-5-19-15/h4-6,11,13-14H,2-3,7-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: WXURZVSLEDSYGB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.599693
• LogD (pH = 7.4): -0.97525096
• Log P: -0.70367616
• 摩尔折射率: 90.1519 cm^3
• 极化性: 34.3666 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: -0.85
• LOG S: -2.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3