2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 335488
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(c(cc(n1)CNCC(=O)N1CCCC1)O)c(ccc2C)C
• Canonical SMILES: O=C(N1CCCC1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-12-5-6-13(2)18-17(12)15(22)9-14(20-18)10-19-11-16(23)21-7-3-4-8-21/h5-6,9,19H,3-4,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DAZMXABQWWSADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethanone
• 别名: 5,8-dimethyl-2-{[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.359006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61665946
• LogD (pH = 7.4): 1.8986197
• Log P: 2.018189
• 摩尔折射率: 90.0096 cm^3
• 极化性: 35.975777 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.93
• LOG S: -3.99
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4