4-hydroxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 816921
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(c2c(C)cccc2)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: Cc1ccccc1C1CCCN1Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C22H23N3O2/c1-14-5-2-3-6-17(14)20-7-4-10-25(20)13-16-12-21(26)18-11-15(22(23)27)8-9-19(18)24-16/h2-3,5-6,8-9,11-12,20H,4,7,10,13H2,1H3,(H2,23,27)(H,24,26)
• InChIKey: NYXNGJUXLGUVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.740002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1466285
• LogD (pH = 7.4): 2.8310802
• Log P: 3.404303
• 摩尔折射率: 105.9241 cm^3
• 极化性: 41.76065 Å^3
• 极化表面积: 79.45 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: 2.88
• LOG S: -4.29
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4