3-(3-hydroxypyrrolidine-1-carbonyl)-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 734758
• 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)C)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C13H18N2O3/c1-8-6-9(2)14(3)12(17)11(8)13(18)15-5-4-10(16)7-15/h6,10,16H,4-5,7H2,1-3H3
• InChIKey: LFRAFQZRRHCULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypyrrolidine-1-carbonyl)-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-hydroxypyrrolidine-1-carbonyl)-1,4,6-trimethylpyridin-2-one
• 别名: 3-[(3-hydroxypyrrolidin-1-yl)carbonyl]-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.826877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8282761
• LogD (pH = 7.4): -0.8282756
• Log P: -0.8282756
• 摩尔折射率: 69.5919 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: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.41
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 1