1-ethyl-3-(3-hydroxyazetidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 372763
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(C1)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CC(C1)O)C
• InChI: InChI=1S/C13H18N2O3/c1-4-15-9(3)5-8(2)11(13(15)18)12(17)14-6-10(16)7-14/h5,10,16H,4,6-7H2,1-3H3
• InChIKey: PJMHTRZZOBBZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-hydroxyazetidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-(3-hydroxyazetidine-1-carbonyl)-4,6-dimethylpyridin-2-one
• 别名: 1-ethyl-3-[(3-hydroxyazetidin-1-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -1.79
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.64

JChem

• 摩尔折射率: 69.4751 cm^3
• 极化性: 25.80179 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.754605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5314277
• LogD (pH = 7.4): -0.5314274
• Log P: -0.5314274