5-acetyl-2,4-dimethyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 684777
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1CC(=O)N(c2cc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H23N3O3/c1-11-6-5-7-16(8-11)23-10-15(9-17(23)25)22-20(26)18-12(2)19(14(4)24)21-13(18)3/h5-8,15,21H,9-10H2,1-4H3,(H,22,26)
• InChIKey: YIPCCMCCMBOKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.508699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7331047
• LogD (pH = 7.4): 1.7330755
• Log P: 1.7331052
• 摩尔折射率: 100.1827 cm^3
• 极化性: 37.346626 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4