N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 335789
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(cc2)OC)OC)C1)CC(C)(C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-17(2,3)10-20-9-11(8-14(20)21)18-15(22)12-6-7-13(23-4)19-16(12)24-5/h6-7,11H,8-10H2,1-5H3,(H,18,22)
• InChIKey: DJMUBEAULXFEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.419857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5694107
• LogD (pH = 7.4): 1.5694135
• Log P: 1.569414
• 摩尔折射率: 89.6727 cm^3
• 极化性: 34.41553 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.77
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4