3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 459752
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-4-5-7-11-8-6-9-17(11)12(19)10-18-13(20)15(2,3)16-14(18)21/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,21)
• InChIKey: KLXGOUUJHIELAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.655916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0773038
• LogD (pH = 7.4): 1.0772802
• Log P: 1.077304
• 摩尔折射率: 79.3446 cm^3
• 极化性: 30.325369 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.89
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5