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

• ChemBase编号: 700524
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c21-17-9-8-14-5-1-2-7-16(14)20(17)12-18(22)19-11-13-4-3-6-15(19)10-13/h1-2,5,7-9,13,15H,3-4,6,10-12H2/t13-,15+/m1/s1
• InChIKey: SIZDZDLGRKMNIA-HIFRSBDPSA-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}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}quinolin-2-one
• 别名: 1-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.236104
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8257431
• LogD (pH = 7.4): 1.8257431
• Log P: 1.8257431
• 摩尔折射率: 85.2485 cm^3
• 极化性: 32.473507 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: 2.62
• LOG S: -3.6
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2