1-(3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 818576
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(c(cc(n1)CNCCCN1C(=O)CCC1)O)c(ccc2C)C
• Canonical SMILES: O=C1CCCN1CCCNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-7-14(2)19-18(13)16(23)11-15(21-19)12-20-8-4-10-22-9-3-5-17(22)24/h6-7,11,20H,3-5,8-10,12H2,1-2H3,(H,21,23)
• InChIKey: JZJQKVSWKXAJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}propyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.434826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.597194
• LogD (pH = 7.4): 1.1191803
• Log P: 2.0265002
• 摩尔折射率: 94.8194 cm^3
• 极化性: 37.820415 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: 2.58
• LOG S: -3.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6