5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 274694
• 分子式: C10H14N4O4S2
• 平均质量: 318.37256
• 单一同位素质量: 318.04564695
• SMILES: N1C(=O)NC(C1=O)CCSSCCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)NC1CCSSCCC1NC(=O)NC1=O
• InChI: InChI=1S/C10H14N4O4S2/c15-7-5(11-9(17)13-7)1-3-19-20-4-2-6-8(16)14-10(18)12-6/h5-6H,1-4H2,(H2,11,13,15,17)(H2,12,14,16,18)
• InChIKey: ZSFWQLYGMPDZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione
• 别名: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD16612833
• PubChem SID: 164330604
• PubChem CID: 225086

理论计算性质

• Acid pKa: 9.631195
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4010834
• LogD (pH = 7.4): -1.4035691
• Log P: -1.4010515
• 摩尔折射率: 74.4672 cm^3
• 极化性: 28.92056 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 247 - 249°C
• 疏水性(logP): -1.99

产品相关信息

• 纯度: 95%