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

• ChemBase编号: 681679
• 分子式: C20H26FN3
• 平均质量: 327.4389432
• 单一同位素质量: 327.21107607
• SMILES: c1(c(n(nc1)C)C)CN1[C@@H]2C[C@@H](c3cc(c(cc3)F)C)C[C@H]1CC2
• Canonical SMILES: Cc1cc(ccc1F)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnn(c1C)C
• InChI: InChI=1S/C20H26FN3/c1-13-8-15(4-7-20(13)21)16-9-18-5-6-19(10-16)24(18)12-17-11-22-23(3)14(17)2/h4,7-8,11,16,18-19H,5-6,9-10,12H2,1-3H3/t16-,18+,19-
• InChIKey: ABBUJGWWVISJGR-GGPHIMKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluoro-3-methylphenyl)-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): 0.65827096
• LogD (pH = 7.4): 2.0649745
• Log P: 3.994708
• 摩尔折射率: 107.5784 cm^3
• 极化性: 36.388386 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3