5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylpentanamide

• ChemBase编号: 164081
• 分子式: C25H44ClN5O7S
• 平均质量: 594.16416
• 单一同位素质量: 593.26499745
• SMILES: N1[C@@H]2[C@H](NC1=O)[C@@H](SC2)CCCCC(=O)N(CC(=O)NCCCOCCOCCOCCCNC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NCCCOCCOCCOCCCNC(=O)CN(C(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C25H44ClN5O7S/c1-31(23(34)7-3-2-6-20-24-19(18-39-20)29-25(35)30-24)17-22(33)28-9-5-11-37-13-15-38-14-12-36-10-4-8-27-21(32)16-26/h19-20,24H,2-18H2,1H3,(H,27,32)(H,28,33)(H2,29,30,35)/t19-,20-,24-/m0/s1
• InChIKey: GLXVFGLSQSYSKA-SKPFHBQLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylpentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylpentanamide
• 别名: N'-(13-Chloroacetamido-4,7,10-trioxatridecanyl)-N-methyl-N-biotinylglycinamide

登记号

• PubChem SID: 162258216
• PubChem CID: 71314683

理论计算性质

• Acid pKa: 12.97756
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.6072508
• LogD (pH = 7.4): -1.6072515
• Log P: -1.6072506
• 摩尔折射率: 149.4781 cm^3
• 极化性: 58.457165 Å^3
• 极化表面积: 147.33 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - C363330

A sulfhydryl active bioaffinity label.