3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 552360
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(NC(=O)Nc2c(nc(cc2C)C)C)C1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NC1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-13-9-14(2)21-15(3)19(13)23-20(26)22-17-10-18(25)24(12-17)11-16-7-5-4-6-8-16/h4-9,17H,10-12H2,1-3H3,(H2,22,23,26)
• InChIKey: HYHQXFCACDIKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-(1-benzyl-5-oxopyrrolidin-3-yl)-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.814928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4740876
• LogD (pH = 7.4): 1.5490345
• Log P: 1.6276969
• 摩尔折射率: 101.2751 cm^3
• 极化性: 38.17896 Å^3
• 极化表面积: 74.33 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: 2.45
• LOG S: -3.86
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4