2-methyl-1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 538344
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H24N2O/c1-13(2)19-9-8-15(11-19)12-20-14(3)10-18(21)16-6-4-5-7-17(16)20/h4-7,10,13,15H,8-9,11-12H2,1-3H3
• InChIKey: BZMUTWJEONFAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(1-isopropylpyrrolidin-3-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.082363
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3761257
• LogD (pH = 7.4): 1.1977146
• Log P: 2.845713
• 摩尔折射率: 89.8093 cm^3
• 极化性: 33.460262 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.8
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3