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

• ChemBase编号: 557780
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-20-22-10-11-24(20)16-21(26)25-14-18-8-9-19(25)15-23(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,18-19H,2,8-9,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: BRQDGHFWRPMEJO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -1.8480291
• LogD (pH = 7.4): 0.6635067
• Log P: 2.1621242
• 摩尔折射率: 103.1614 cm^3
• 极化性: 40.03446 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: 2.23
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5