2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol

• ChemBase编号: 757350
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc2c(n1)c(O)c(cc2C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-9-13(2)17(23)16-14(12)5-6-15(20-16)18(24)22-8-7-19(25,11-22)10-21(3)4/h5-6,9,23,25H,7-8,10-11H2,1-4H3
• InChIKey: BHUUFILTSQNGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol
• IUPAC传统名: 2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-5,7-dimethylquinolin-8-ol
• 别名: 2-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-5,7-dimethyl-8-quinolinol

理论计算性质

JChem

• Acid pKa: 9.714807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4553685
• LogD (pH = 7.4): 0.14217597
• Log P: 1.3537288
• 摩尔折射率: 97.31 cm^3
• 极化性: 38.222965 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.45
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3