5-methyl-5-{1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 339087
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H26N4O4/c1-11(2)14-6-5-13(15(24)22(14)4)16(25)23-9-7-12(8-10-23)19(3)17(26)20-18(27)21-19/h5-6,11-12H,7-10H2,1-4H3,(H2,20,21,26,27)
• InChIKey: RNQUVQBAFANYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.174502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049487982
• LogD (pH = 7.4): 0.04877662
• Log P: 0.04949762
• 摩尔折射率: 101.2323 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 3