2,6-dimethyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]quinoline-3-carboxamide

• ChemBase编号: 362514
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C(C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C19H23N3O2/c1-11(2)22-10-15(9-18(22)23)21-19(24)16-8-14-7-12(3)5-6-17(14)20-13(16)4/h5-8,11,15H,9-10H2,1-4H3,(H,21,24)
• InChIKey: NUWZQDNZMRNZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]quinoline-3-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-2,6-dimethylquinoline-3-carboxamide
• 别名: N-(1-isopropyl-5-oxopyrrolidin-3-yl)-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.752209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8513696
• LogD (pH = 7.4): 1.8668381
• Log P: 1.8670391
• 摩尔折射率: 92.8553 cm^3
• 极化性: 36.67517 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3