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

• ChemBase编号: 770991
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-11-23-13-17-8-9-19(23)15-25(14-17)20(26)16-24-12-10-22-21(24)18-6-4-3-5-7-18/h3-7,10,12,17,19H,2,8-9,11,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: JZEISNGUOBBXDW-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-phenyl-1H-imidazol-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2459846
• LogD (pH = 7.4): 0.8902998
• Log P: 2.518151
• 摩尔折射率: 113.8554 cm^3
• 极化性: 40.795273 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5