5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 369576
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-5-19(17(26)21-18(27)22-19)13-6-8-23(9-7-13)16(25)14-10(2)15(12(4)24)20-11(14)3/h13,20H,5-9H2,1-4H3,(H2,21,22,26,27)
• InChIKey: UVUNCUIQNQFTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.17539
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.556006
• LogD (pH = 7.4): 0.5552961
• Log P: 0.5560152
• 摩尔折射率: 100.4695 cm^3
• 极化性: 37.603065 Å^3
• 极化表面积: 111.37 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: 4
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4