1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 687926
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c1-13-9-18(22)16-7-2-3-8-17(16)20(13)12-19(23)21-11-14-5-4-6-15(21)10-14/h2-3,7-9,14-15H,4-6,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: XISGVRXTJIPRGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.974388
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3524683
• LogD (pH = 7.4): 2.3524697
• Log P: 2.3524697
• 摩尔折射率: 91.926 cm^3
• 极化性: 34.234425 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.94
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2