N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 651772
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-11-8-12(2)18(14(19)9-11)16-15(20)13-4-5-17(10-13)6-7-21-3/h8-9,13H,4-7,10H2,1-3H3,(H,16,20)
• InChIKey: YBAPUUZKXLDGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-1-(2-methoxyethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.29047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2206862
• LogD (pH = 7.4): -1.6738296
• Log P: -0.2197153
• 摩尔折射率: 83.0271 cm^3
• 极化性: 31.071167 Å^3
• 极化表面积: 61.88 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: 0.12
• LOG S: -1.5
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4