3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 512975
• 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(cc1)C)C)C(=O)N1[C@@H](CO)CCC1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C13H18N2O3/c1-9-5-6-11(12(17)14(9)2)13(18)15-7-3-4-10(15)8-16/h5-6,10,16H,3-4,7-8H2,1-2H3/t10-/m1/s1
• InChIKey: RVDSOYANYAJAMR-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.093874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5542747
• LogD (pH = 7.4): -0.5542742
• Log P: -0.5542742
• 摩尔折射率: 69.9545 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.36
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2