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

• ChemBase编号: 579950
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CC(C(=O)NCc2c(nccc2)OCC)C1)CCN(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-24-17-13(6-5-7-18-17)11-19-16(23)14-10-15(22)21(12-14)9-8-20(2)3/h5-7,14H,4,8-12H2,1-3H3,(H,19,23)
• InChIKey: OGTVASBBRLETBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.236253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.096795
• LogD (pH = 7.4): -1.3408777
• Log P: -0.24150838
• 摩尔折射率: 91.9595 cm^3
• 极化性: 35.440033 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8