N-(3-cyano-4-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 330226
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C15H20N4O/c1-11-4-5-13(8-12(11)9-16)17-15(20)19-7-6-14(10-19)18(2)3/h4-5,8,14H,6-7,10H2,1-3H3,(H,17,20)
• InChIKey: YBSBAAZVHGYAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4341303
• LogD (pH = 7.4): 0.23674048
• Log P: 1.6611267
• 摩尔折射率: 80.7396 cm^3
• 极化性: 29.94224 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.41
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 2