8-(3-hydroxypyrrolidine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 485542
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c12c(C(=O)N3CC(CC3)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC1CCN(C1)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C15H16N2O3/c1-9-7-13(19)11-3-2-4-12(14(11)16-9)15(20)17-6-5-10(18)8-17/h2-4,7,10,18H,5-6,8H2,1H3,(H,16,19)
• InChIKey: IVMWULKZNAVEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyrrolidine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-(3-hydroxypyrrolidine-1-carbonyl)-2-methyl-1H-quinolin-4-one
• 别名: 8-[(3-hydroxypyrrolidin-1-yl)carbonyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.7093725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7080923
• LogD (pH = 7.4): 0.7078926
• Log P: 0.70809495
• 摩尔折射率: 78.5685 cm^3
• 极化性: 28.024544 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.57
• LOG S: -2.53
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1