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

• ChemBase编号: 514522
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(nc(c2)C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cc(C)nc(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-7-14(8-13(2)19-12)10-18-17(23)15-9-16(22)21(11-15)6-5-20(3)4/h7-8,15H,5-6,9-11H2,1-4H3,(H,18,23)
• InChIKey: IROSRMOLJAGHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(2,6-dimethylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(2,6-dimethylpyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.490294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5856123
• LogD (pH = 7.4): -1.9181808
• Log P: -0.77236223
• 摩尔折射率: 89.6172 cm^3
• 极化性: 34.591526 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.15
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6