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

• ChemBase编号: 856092
• 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)NCc2c(cc(nc2)C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cnc(cc1C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-7-13(2)18-9-15(12)10-19-17(23)14-8-16(22)21(11-14)6-5-20(3)4/h7,9,14H,5-6,8,10-11H2,1-4H3,(H,19,23)
• InChIKey: PDUDFRHLTHDKFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.476455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.039479
• LogD (pH = 7.4): -1.5235915
• Log P: -0.39031103
• 摩尔折射率: 90.0669 cm^3
• 极化性: 34.590164 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