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

• ChemBase编号: 686391
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-11-23-12-10-22-20(23)16-24-13-17-8-9-19(24)15-25(14-17)21(26)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: YYMXKRZBFVOIAT-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 1.337482
• LogD (pH = 7.4): 2.3909786
• Log P: 2.47062
• 摩尔折射率: 103.865 cm^3
• 极化性: 39.8128 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: 2.17
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5