1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 603522
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H20N2O4/c1-10-7-16(8-11(2)20-10)13(17)9-15-6-4-5-12(19-3)14(15)18/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: OMPWUKHHLYGJCK-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.240463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16041657
• LogD (pH = 7.4): -0.16041657
• Log P: -0.16041657
• 摩尔折射率: 75.2729 cm^3
• 极化性: 28.43075 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.73
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3