2-(4-acetyl-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: 826226
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-11-17(13(3)22)12(2)21(18-11)10-16(23)20-8-14-5-6-15(20)9-19(7-14)26(4,24)25/h14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: YGKLWMAMUBFPCQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-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-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4533058
• LogD (pH = 7.4): -1.45279
• Log P: -1.4527835
• 摩尔折射率: 108.5493 cm^3
• 极化性: 37.98522 Å^3
• 极化表面积: 92.58 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.68
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3