4-[(tert-butoxy)carbonyl]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 92818
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: O(C(=O)N1C(CN(CC1)C(=O)OC(C)(C)C)C(=O)O)CC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)
• InChIKey: QXTDDEUDYKMSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butoxy)carbonyl]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid; 4-[(tert-butoxy)carbonyl]-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-(tert-butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
• 别名: 4-Boc-1-Fmoc-2-piperazinecarboxylic acid; 4-(tert-Butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic acid; 2-Piperazinecarboxylic acid, N1-FMOC protected, N4-BOC protected 97%

登记号

• CAS号: 183742-23-6
• MDL号: MFCD01076311
• PubChem SID: 162079516
• PubChem CID: 2756798

理论计算性质

• Acid pKa: 3.7570682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9157809
• LogD (pH = 7.4): 0.37787634
• Log P: 3.6594498
• 摩尔折射率: 120.4757 cm^3
• 极化性: 48.07006 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 164-170°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%