3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 366157
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(nc(cc1O)CNCCC(=O)N1CCCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCC(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-13-9-14(2)19-16(10-13)17(23)11-15(21-19)12-20-6-5-18(24)22-7-3-4-8-22/h9-11,20H,3-8,12H2,1-2H3,(H,21,23)
• InChIKey: FQQMFSDPKDASNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 6,8-dimethyl-2-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.552423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09664772
• LogD (pH = 7.4): 1.7796278
• Log P: 2.2552016
• 摩尔折射率: 94.709 cm^3
• 极化性: 37.820198 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5