2,6-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 533486
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(cc2)OC)OC)C1)c1ccccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C18H19N3O4/c1-24-15-9-8-14(18(20-15)25-2)17(23)19-12-10-16(22)21(11-12)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,23)
• InChIKey: TTZZHVZOZQSXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-(5-oxo-1-phenyl-3-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.41965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6050652
• LogD (pH = 7.4): 1.605068
• Log P: 1.6050684
• 摩尔折射率: 91.308 cm^3
• 极化性: 34.776615 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5