2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 689104
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12c(nc(cc1O)CN1CC(CC1)(CN(C)C)O)c(cc(c2)C)C
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-7-14(2)18-16(8-13)17(23)9-15(20-18)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)
• InChIKey: MDAQSKONVNWXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.947573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7201855
• LogD (pH = 7.4): 0.14017354
• Log P: 1.6238458
• 摩尔折射率: 96.8307 cm^3
• 极化性: 38.76985 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.47
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4