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

• ChemBase编号: 775502
• 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[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C17H22N6O/c1-21-7-6-20-16(21)12-22-9-13-2-3-14(22)11-23(10-13)17(24)15-8-18-4-5-19-15/h4-8,13-14H,2-3,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: YNQPWEYTVHVZHD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-pyrazinylcarbonyl)-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): -1.4408778
• LogD (pH = 7.4): -0.5150395
• Log P: -0.45820495
• 摩尔折射率: 89.9066 cm^3
• 极化性: 34.362484 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: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3