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

• ChemBase编号: 736544
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-23-14-15(13-22-23)3-10-21(25)24-18-6-7-19(24)12-17(11-18)16-4-8-20(26-2)9-5-16/h4-5,8-9,13-14,17-19H,3,6-7,10-12H2,1-2H3/t17-,18+,19-
• InChIKey: GVFWWZABZVGVMD-REPLKXPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7625782
• LogD (pH = 7.4): 2.7626805
• Log P: 2.762682
• 摩尔折射率: 112.6158 cm^3
• 极化性: 39.171345 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5