N-methyl-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase编号: 162065
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: N1C2C(NC1=O)C(SC2)CCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C11H19N3O2S/c1-12-9(15)5-3-2-4-8-10-7(6-17-8)13-11(16)14-10/h7-8,10H,2-6H2,1H3,(H,12,15)(H2,13,14,16)
• InChIKey: ULJKAXRVBWBCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC传统名: N-methyl-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• 别名: Biotinamido PEG1000; Biotinamido Poly(ethylene glycol)1000

登记号

• PubChem SID: 162256200
• PubChem CID: 21880735

理论计算性质

• Acid pKa: 13.550859
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.26384348
• LogD (pH = 7.4): -0.26384318
• Log P: -0.2638429
• 摩尔折射率: 66.7698 cm^3
• 极化性: 26.197153 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B390375

Biotin derivative. PEG is non toxic and highly water soluble. Attachment of PEG can result in aqueous solubility for molecules that are normally water insoluble. Additionally, PEG can also provide reduction in immunogenicity.