tert-butyl 5-{[(tert-butoxy)carbonyl]oxy}-3-(2-acetamidoethyl)-1H-indole-1-carboxylate

• ChemBase编号: 159178
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: c1(ccc2c(c1)c(cn2C(=O)OC(C)(C)C)CCNC(=O)C)OC(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)NCCc1cn(c2c1cc(cc2)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H30N2O6/c1-14(25)23-11-10-15-13-24(19(26)29-21(2,3)4)18-9-8-16(12-17(15)18)28-20(27)30-22(5,6)7/h8-9,12-13H,10-11H2,1-7H3,(H,23,25)
• InChIKey: YVQMPLGGLYQKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-{[(tert-butoxy)carbonyl]oxy}-3-(2-acetamidoethyl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 5-[(tert-butoxycarbonyl)oxy]-3-(2-acetamidoethyl)indole-1-carboxylate
• 别名: N,O-Bis(tert-butoxycarbonyl)-normelatonin; N,O-Bis(tert-butoxycarbonyl)-O-demethylmelatonin; N-[2-(N,O-Bis(tert-butoxycarbonyl)-5-hydroxyindol-3-yl)ethyl]acetamide; N,O-Bis(tert-butoxycarbonyl)-5-hydroxymelatonin; [1-(N,O-Bis(tert-butoxycarbonyl))-3-(2-acetamidoethyl)-5-hydroxy]indole; N-Acetyl-N,O-bis(tert-butoxycarbonyl) Serotonin

登记号

• PubChem SID: 162253313
• PubChem CID: 71312842

理论计算性质

• Acid pKa: 15.294658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5788555
• LogD (pH = 7.4): 3.5788558
• Log P: 3.5788558
• 摩尔折射率: 111.0778 cm^3
• 极化性: 44.71115 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Foam

详细说明

Toronto Research Chemicals - A171135

Protected Serotonin.