3-(3,5-dimethylphenyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

• ChemBase编号: 636558
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)CCc1cc(cc(c1)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H25NO2/c1-12-7-13(2)9-14(8-12)3-6-18(21)19-15-4-5-16(19)11-17(20)10-15/h7-9,15-17,20H,3-6,10-11H2,1-2H3/t15-,16+,17+
• InChIKey: BCKRDABSDYZZQO-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• 别名: (3-endo)-8-[3-(3,5-dimethylphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.15911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.566206
• LogD (pH = 7.4): 2.5662062
• Log P: 2.5662062
• 摩尔折射率: 84.2703 cm^3
• 极化性: 32.641365 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 1.3
• LOG S: -2.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3