2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 730386
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-20-23-9-10-25(20)15-21(27)26-13-17-5-8-19(26)14-24(12-17)11-16-3-6-18(22)7-4-16/h3-4,6-7,9-10,17,19H,2,5,8,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: XVDHUAQPQHZAMF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(4-fluorobenzyl)-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): -1.1069432
• LogD (pH = 7.4): 1.4595917
• Log P: 2.304826
• 摩尔折射率: 103.3778 cm^3
• 极化性: 39.689133 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: 2.28
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5