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

• ChemBase编号: 681430
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H22N2O2/c1-11-3-6-18-13(7-11)8-17(12(2)20-18)19(23)21-14-4-5-15(21)10-16(22)9-14/h3,6-8,14-16,22H,4-5,9-10H2,1-2H3/t14-,15+,16+
• InChIKey: HRRXUAAUWIPXIL-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9017797
• LogD (pH = 7.4): 1.9168795
• Log P: 1.9170756
• 摩尔折射率: 89.0895 cm^3
• 极化性: 35.361496 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.58
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1