2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 437496
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H24N4O2/c1-10-16(12(3)21)11(2)20(18-10)9-15(22)19-7-6-13-4-5-14(8-19)17-13/h13-14,17H,4-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: GABUMRCAQAKKPE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: 1-(1-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7779472
• LogD (pH = 7.4): -3.4193418
• Log P: -0.5425593
• 摩尔折射率: 95.3078 cm^3
• 极化性: 32.272007 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.46
• LOG S: -1.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3