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

• ChemBase编号: 850818
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-17-22-7-8-23(17)13-18(26)25-11-14-3-4-15(25)12-24(10-14)19(27)16-9-20-5-6-21-16/h5-9,14-15H,2-4,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: CMVNVMRNUDWFTR-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-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-pyrazinylcarbonyl)-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): -1.513221
• LogD (pH = 7.4): -0.7060333
• Log P: -0.5307748
• 摩尔折射率: 98.8047 cm^3
• 极化性: 37.761497 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4