(1S,5R)-6-benzyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 466411
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O/c1-21-10-9-20-18(21)14-22-12-16-7-8-17(13-22)23(19(16)24)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: XVZJCRLZVJBQPM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(1-methyl-1H-imidazol-2-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): 0.48622277
• LogD (pH = 7.4): 1.5021569
• Log P: 1.575158
• 摩尔折射率: 93.9365 cm^3
• 极化性: 36.344635 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4