N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 442630
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(C#N)cc2)C1)CCN(C)C
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)7-8-21-12-15(9-16(21)22)17(23)19-11-14-5-3-13(10-18)4-6-14/h3-6,15H,7-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: AAQNUOJWMRMGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(4-cyanobenzyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.53897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8160095
• LogD (pH = 7.4): -1.0606955
• Log P: 0.03866602
• 摩尔折射率: 88.3127 cm^3
• 极化性: 33.790245 Å^3
• 极化表面积: 76.44 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: -0.44
• LOG S: -2.69
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 6