2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 579722
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CN1CC(CC1)COC)ccc(c2)C
• Canonical SMILES: COCC1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-12-3-4-16-15(7-12)17(20)8-14(18-16)10-19-6-5-13(9-19)11-21-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: QXLFBIZMWFAEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.286116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04420073
• LogD (pH = 7.4): 1.777891
• Log P: 2.3824
• 摩尔折射率: 83.6156 cm^3
• 极化性: 33.710213 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.25
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4