(1R,3S,5S)-8-(6-ethyl-2-methylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 843592
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H24N2O2/c1-3-13-4-7-19-17(9-13)18(8-12(2)21-19)20(24)22-14-5-6-15(22)11-16(23)10-14/h4,7-9,14-16,23H,3,5-6,10-11H2,1-2H3/t14-,15+,16+
• InChIKey: CVAJUCFOMCSABX-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(6-ethyl-2-methylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(6-ethyl-2-methylquinoline-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(6-ethyl-2-methylquinolin-4-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): 2.3568053
• LogD (pH = 7.4): 2.361583
• Log P: 2.3616443
• 摩尔折射率: 93.6905 cm^3
• 极化性: 37.206757 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.13
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2