5,5-dimethyl-3-{2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 383675
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C15H22N6O3/c1-9-16-12(19-18-9)10-4-6-20(7-5-10)11(22)8-21-13(23)15(2,3)17-14(21)24/h10H,4-8H2,1-3H3,(H,17,24)(H,16,18,19)
• InChIKey: UJBPJLRMCPMWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.26
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.45393014
• LogD (pH = 7.4): -0.46143517
• Log P: -0.45372185
• 摩尔折射率: 86.573 cm^3
• 极化性: 32.41907 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.134236
• 质子受体: 5