methyl 4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 583554
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1[C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3O2/c1-12-7-13(3-6-18(12)21)14-8-16-4-5-17(9-14)24(16)11-15-10-22-23-19(15)20(25)26-2/h3,6-7,10,14,16-17H,4-5,8-9,11H2,1-2H3,(H,22,23)/t14-,16+,17-
• InChIKey: APAPYAOEZFQSFC-ACHSLPGTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.975182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.380657
• LogD (pH = 7.4): 3.1451054
• Log P: 3.7735407
• 摩尔折射率: 98.866 cm^3
• 极化性: 37.32451 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5