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

• ChemBase编号: 656806
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(=O)CC(C1)CC(C)C
• Canonical SMILES: CC(CC1CC(=O)N(C1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)8-14-9-18(22)21(11-14)12-16-10-15-6-4-5-7-17(15)20(3)19(16)23/h4-7,10,13-14H,8-9,11-12H2,1-3H3
• InChIKey: ZOBGDDRHAYKWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(2-methylpropyl)-2-oxopyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(2-methylpropyl)-2-oxopyrrolidin-1-yl]methyl}quinolin-2-one
• 别名: 3-[(4-isobutyl-2-oxopyrrolidin-1-yl)methyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2797606
• LogD (pH = 7.4): 2.2797608
• Log P: 2.2797608
• 摩尔折射率: 91.6424 cm^3
• 极化性: 35.044357 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.21
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4