2-[(3-aminopyrrolidin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 372366
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12c(nc(cc1O)CN1CC(CC1)N)c(cc(c2)C)C
• Canonical SMILES: NC1CCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H21N3O/c1-10-5-11(2)16-14(6-10)15(20)7-13(18-16)9-19-4-3-12(17)8-19/h5-7,12H,3-4,8-9,17H2,1-2H3,(H,18,20)
• InChIKey: QYFXHAVXXGBTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0938579
• LogD (pH = 7.4): -0.09882696
• Log P: 1.7878144
• 摩尔折射率: 80.5795 cm^3
• 极化性: 32.647846 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.03
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2