4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 527721
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C17H18N2O2/c20-16-9-14(13-6-1-2-7-15(13)18-16)17(21)19-10-11-4-3-5-12(19)8-11/h1-2,6-7,9,11-12H,3-5,8,10H2,(H,18,20)/t11-,12+/m1/s1
• InChIKey: ZDSGHSXUAAPVLJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-quinolin-2-one
• 别名: 4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.37678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9747796
• LogD (pH = 7.4): 1.9747804
• Log P: 1.9747809
• 摩尔折射率: 82.0472 cm^3
• 极化性: 30.626883 Å^3
• 极化表面积: 49.41 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: 1.79
• LOG S: -2.79
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1