(1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 431817
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H25NO2/c1-10-7-11(2)13(4)17(12(10)3)18(21)19-14-5-6-15(19)9-16(20)8-14/h7,14-16,20H,5-6,8-9H2,1-4H3/t14-,15+,16+
• InChIKey: SHXDUBLHWLXFNX-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(2,3,5,6-tetramethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1683145
• LogD (pH = 7.4): 3.168315
• Log P: 3.168315
• 摩尔折射率: 85.7003 cm^3
• 极化性: 32.26877 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.94
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1