3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase编号: 162061
• 分子式: C22H36N4O5S3
• 平均质量: 532.74004
• 单一同位素质量: 532.18478327
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)OCC1C([N+](=CC1)[O-])(C)C
• Canonical SMILES: O=C(NCCSSCCC(=O)OCC1CC=[N+](C1(C)C)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H36N4O5S3/c1-22(2)15(7-10-26(22)30)13-31-19(28)8-11-33-34-12-9-23-18(27)6-4-3-5-17-20-16(14-32-17)24-21(29)25-20/h10,15-17,20H,3-9,11-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t15?,16-,17-,20-/m0/s1
• InChIKey: SQDWGYYOGJCTFX-SXENHGBCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC传统名: 3-[({3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanoyl}oxy)methyl]-2,2-dimethyl-3,4-dihydropyrrol-1-ium-1-olate
• 别名: 3-[[2-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethyl]dithio]propanoic Acid (3,4-Dihydro-2,2-dimethyl-1-oxido-2H-pyrrol-3-yl)methyl Ester; 3-[[2-(Biotinamido)ethyl]dithio]propionic Acid 4'-(Hydroxymethyl)DMPO Ester

登记号

• CAS号: 1255087-87-6
• PubChem SID: 162256196
• PubChem CID: 71313972

理论计算性质

• Acid pKa: 13.490233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44562563
• LogD (pH = 7.4): 0.44562632
• Log P: 0.44562665
• 摩尔折射率: 139.6776 cm^3
• 极化性: 53.920246 Å^3
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: Off-White to Tan Solid
• 熔点: 68-74°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere