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

• ChemBase编号: 834814
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n(ncc1)c1ccccc1)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-17-10-14-6-7-15(11-18-17)20(14)12-16-8-9-19-21(16)13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2,(H,18,22)/t14-,15+/m1/s1
• InChIKey: UJOAYAVYSAIMEW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2951242
• LogD (pH = 7.4): 0.47753158
• Log P: 1.4059983
• 摩尔折射率: 85.2552 cm^3
• 极化性: 33.41456 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.69
• LOG S: -2.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3