2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 567764
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-5-16-12(2)18-21(13(16)3)11-17(22)20-9-14-6-7-15(20)10-19(8-14)25(4,23)24/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: LIZSJBJEWASYDD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.054588225
• LogD (pH = 7.4): -0.052467976
• Log P: -0.052440874
• 摩尔折射率: 107.7887 cm^3
• 极化性: 37.800476 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3