1-(3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 783991
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(cc1O)CNCCCN1C(=O)CCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCN1CCCC1=O
• InChI: InChI=1S/C18H23N3O2/c1-13-5-6-16-15(10-13)17(22)11-14(20-16)12-19-7-3-9-21-8-2-4-18(21)23/h5-6,10-11,19H,2-4,7-9,12H2,1H3,(H,20,22)
• InChIKey: UHANDXVZRWBILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.339114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0922177
• LogD (pH = 7.4): 0.6243385
• Log P: 1.5130788
• 摩尔折射率: 89.7782 cm^3
• 极化性: 36.054012 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6