1-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 589599
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(nc(cc1C)C)OC)C1CC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C17H23N3O3/c1-10-6-11(2)19-17(23-3)14(10)8-18-16(22)12-7-15(21)20(9-12)13-4-5-13/h6,12-13H,4-5,7-9H2,1-3H3,(H,18,22)
• InChIKey: LYLWNGFDQXUTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.166345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46686366
• LogD (pH = 7.4): 0.4930507
• Log P: 0.49339524
• 摩尔折射率: 86.0357 cm^3
• 极化性: 33.040817 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5