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

• ChemBase编号: 466244
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C)C)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-15-20(16(2)25(22-15)18-7-5-4-6-8-18)13-21(26)24-12-11-17-9-10-19(14-24)23(17)3/h4-8,17,19H,9-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: WDPBADCATRQZFF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: (1R*,6S*)-3-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0480416
• LogD (pH = 7.4): 0.58970994
• Log P: 2.1005645
• 摩尔折射率: 104.881 cm^3
• 极化性: 40.63023 Å^3
• 极化表面积: 41.37 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: 2.95
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3