2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethan-1-one

• ChemBase编号: 709772
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-11-19(13(3)23)12(2)22(20-11)10-18(24)21-8-16-14-4-5-15(7-6-14)17(16)9-21/h14-17H,4-10H2,1-3H3/t14-,15+,16-,17+
• InChIKey: KPIJKYYOCUXIBD-WNKDZCFJSA-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,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]ethanone
• 别名: 1-(1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.079022
• LogD (pH = 7.4): 1.079538
• Log P: 1.0795445
• 摩尔折射率: 103.9846 cm^3
• 极化性: 35.532326 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3