2,5-dioxopyrrolidin-1-yl 6-({4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexyl}formamido)hexanoate

• ChemBase编号: 177934
• 分子式: C22H29N3O7
• 平均质量: 447.48156
• 单一同位素质量: 447.20055028
• SMILES: C1=CC(=O)N(C1=O)CC1CCC(CC1)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCNC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H29N3O7/c26-17-9-10-18(27)24(17)14-15-5-7-16(8-6-15)22(31)23-13-3-1-2-4-21(30)32-25-19(28)11-12-20(25)29/h9-10,15-16H,1-8,11-14H2,(H,23,31)
• InChIKey: IHVODYOQUSEYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 6-({4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexyl}formamido)hexanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 6-({4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl}formamido)hexanoate
• 别名: 6-[[[4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexyl]carbonyl]amino]hexanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; LC-SMCC; N-Succinimidyl 6-[[4-(Maleimidomethyl)cyclohexyl]carboxamido] Caproate

登记号

• CAS号: 125559-00-4
• PubChem SID: 164233844
• PubChem CID: 3564731

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.263033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60391027
• LogD (pH = 7.4): 0.60391426
• Log P: 0.6039143
• 摩尔折射率: 112.2467 cm^3
• 极化性: 43.52934 Å^3
• 极化表面积: 130.16 Å^2
• 可自由旋转的化学键: 11

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 178-180°C

安全信息

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

详细说明

Toronto Research Chemicals - S690425

A sulfhydryl and amino reactive heterobifunctional protein crosslinking reagent.

参考文献

• Yoshitake, S., et al.: Eur. J. Biochem., 101, 395 (1979)