2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 531025
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-2-16-19-8-9-22(16)13-17(25)24-11-14-4-5-15(24)12-23(10-14)18-20-6-3-7-21-18/h3,6-9,14-15H,2,4-5,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: NQWWDTQIMRJQKJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-pyrimidinyl)-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): 0.0994466
• LogD (pH = 7.4): 0.90876114
• Log P: 1.0840468
• 摩尔折射率: 95.6576 cm^3
• 极化性: 36.03226 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4