1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 538459
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CCc1ccnn1C
• InChI: InChI=1S/C21H26FN3O/c1-14-11-15(3-7-20(14)22)16-12-18-4-5-19(13-16)25(18)21(26)8-6-17-9-10-23-24(17)2/h3,7,9-11,16,18-19H,4-6,8,12-13H2,1-2H3/t16-,18+,19-
• InChIKey: HWJZFKHIJDYJSY-GGPHIMKMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3404505
• LogD (pH = 7.4): 3.3405685
• Log P: 3.3405702
• 摩尔折射率: 111.4417 cm^3
• 极化性: 38.07873 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4