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

• ChemBase编号: 732637
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C14H20N6O3/c1-8-15-11(18-17-8)9-5-4-6-19(9)10(21)7-20-12(22)14(2,3)16-13(20)23/h9H,4-7H2,1-3H3,(H,16,23)(H,15,17,18)
• InChIKey: HOEPYQMKTKTRPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.335243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43842483
• LogD (pH = 7.4): -0.48404786
• Log P: -0.43775848
• 摩尔折射率: 81.562 cm^3
• 极化性: 30.595224 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.89
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3