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

• ChemBase编号: 855544
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N2O2/c1-18-16-6-4-3-5-14(16)9-15(17(18)20)11-19-8-7-13(10-19)12-21-2/h3-6,9,13H,7-8,10-12H2,1-2H3
• InChIKey: HPYHMCOIQNRZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9632676
• LogD (pH = 7.4): -0.44266167
• Log P: 1.3035092
• 摩尔折射率: 84.8474 cm^3
• 极化性: 32.37307 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.89
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4