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

• ChemBase编号: 486452
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C15H22N4O2/c1-9-13(10(2)18-17-9)5-6-15(21)19-11-3-4-12(19)8-16-14(20)7-11/h11-12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t11-,12+/m1/s1
• InChIKey: NEKCILRZHBGSLR-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1868029
• LogD (pH = 7.4): -0.18341944
• Log P: -0.18337607
• 摩尔折射率: 79.4261 cm^3
• 极化性: 30.069979 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.66
• LOG S: -2.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3