3-(3-hydroxypyrrolidine-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 353955
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C15H16N2O3/c1-16-13-5-3-2-4-10(13)8-12(14(16)19)15(20)17-7-6-11(18)9-17/h2-5,8,11,18H,6-7,9H2,1H3
• InChIKey: HUWUFSHDKLNYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypyrrolidine-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(3-hydroxypyrrolidine-1-carbonyl)-1-methylquinolin-2-one
• 别名: 3-[(3-hydroxypyrrolidin-1-yl)carbonyl]-1-methylquinolin-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): -0.053039305
• LogD (pH = 7.4): -0.05303915
• Log P: -0.05303913
• 摩尔折射率: 74.9439 cm^3
• 极化性: 28.313454 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: -0.48
• LOG S: -2.09
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 1