(1R,5R)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 558839
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H24FN5O2/c1-24(2)20(28)25-10-13-7-8-14(12-25)26(11-13)19(27)18-9-17(22-23-18)15-5-3-4-6-16(15)21/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: VXOFNMIDRDJAJS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.042285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4289788
• LogD (pH = 7.4): 1.4195637
• Log P: 1.4291077
• 摩尔折射率: 104.0881 cm^3
• 极化性: 39.91333 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.13
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2