1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 822650
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(CC(=O)N2[C@@H]3CC[C@H]2CNC3)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1CC(=O)N1[C@@H]3CNC[C@H]1CC3)cccc2
• InChI: InChI=1S/C17H21N3O2/c21-16-8-5-12-3-1-2-4-15(12)19(16)11-17(22)20-13-6-7-14(20)10-18-9-13/h1-4,13-14,18H,5-11H2/t13-,14+
• InChIKey: VXUPSOUENAFKDF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.19234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.920454
• LogD (pH = 7.4): -0.1890045
• Log P: 0.488481
• 摩尔折射率: 82.6388 cm^3
• 极化性: 32.33031 Å^3
• 极化表面积: 52.65 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: 1.33
• LOG S: -2.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2