(1S,6R)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 355489
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C20H24FN5O2/c1-3-16-18(12-4-6-13(21)7-5-12)19(25(2)24-16)23-20(28)26-14-8-9-15(26)11-22-17(27)10-14/h4-7,14-15H,3,8-11H2,1-2H3,(H,22,27)(H,23,28)/t14-,15+/m1/s1
• InChIKey: FQGUITYHDCFNGP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9490545
• LogD (pH = 7.4): 1.9492794
• Log P: 1.9492834
• 摩尔折射率: 114.5341 cm^3
• 极化性: 39.945045 Å^3
• 极化表面积: 79.26 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: 1.07
• LOG S: -2.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3