1-[2-(dimethylamino)ethyl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 360987
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(=O)N(Cc2ncc(cc2)CC)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CC(=O)N(C1)CCN(C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-5-14-6-7-16(19-11-14)13-21(4)18(24)15-10-17(23)22(12-15)9-8-20(2)3/h6-7,11,15H,5,8-10,12-13H2,1-4H3
• InChIKey: PQTIFDWUXOJZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6755066
• LogD (pH = 7.4): -0.87197965
• Log P: 0.22803542
• 摩尔折射率: 94.4509 cm^3
• 极化性: 36.50656 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7