(1R,5S)-6-methyl-3-[(1-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 775451
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C1(=O)N([C@@H]2CN(Cc3n(cnc3)C)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cncn1C
• InChI: InChI=1S/C13H20N4O/c1-15-9-14-5-12(15)8-17-6-10-3-4-11(7-17)16(2)13(10)18/h5,9-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XHNJAQRNEHRTLB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[(1-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[(3-methylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(1-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8901143
• LogD (pH = 7.4): -0.88143325
• Log P: -0.3024805
• 摩尔折射率: 69.8744 cm^3
• 极化性: 26.758257 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.85
• LOG S: -1.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2