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

• ChemBase编号: 351658
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)CC(C(=O)NCc2c(cc(cc2)O)O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc(cc1O)O)C
• InChI: InChI=1S/C16H23N3O4/c1-18(2)5-6-19-10-12(7-15(19)22)16(23)17-9-11-3-4-13(20)8-14(11)21/h3-4,8,12,20-21H,5-7,9-10H2,1-2H3,(H,17,23)
• InChIKey: WQAXXRXOWWDHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.164441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2760766
• LogD (pH = 7.4): -1.5288106
• Log P: -0.8011313
• 摩尔折射率: 86.5529 cm^3
• 极化性: 33.20222 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.13
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6