4-methyl-1-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 317667
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-9-19(25)22(17-6-4-3-5-16(13)17)12-20(26)23-14-7-8-15(23)11-21(2)18(24)10-14/h3-6,9,14-15H,7-8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: IEZHFSLNTWHHHQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}quinolin-2-one
• 别名: 4-methyl-1-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.18752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58820796
• LogD (pH = 7.4): 0.5882081
• Log P: 0.5882081
• 摩尔折射率: 97.6893 cm^3
• 极化性: 37.37907 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2