1-tert-butyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 445208
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(N(C)C)cc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,3)22-13-15(12-17(22)23)18(24)20-11-10-14-6-8-16(9-7-14)21(4)5/h6-9,15H,10-13H2,1-5H3,(H,20,24)
• InChIKey: UJGMLQYIZHJOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.0114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5134441
• LogD (pH = 7.4): 1.6131582
• Log P: 1.61459
• 摩尔折射率: 97.5612 cm^3
• 极化性: 37.09361 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6