4-[(tert-butoxy)carbonyl]-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-1-carboxylic acid

• ChemBase编号: 800914
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCN(CC1)C(=O)O)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H30N2O6/c1-25(2,3)34-22(29)26(12-14-28(15-13-26)24(31)32)27-23(30)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: OKKHIHUZXILTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butoxy)carbonyl]-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-1-carboxylic acid
• IUPAC传统名: 4-(tert-butoxycarbonyl)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-1-carboxylic acid
• 别名: 4-(9H-Fluoren-9-ylmethoxycarbonylamino)-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

登记号

• CAS号: 183673-66-7

理论计算性质

• Acid pKa: 3.8059866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9352378
• LogD (pH = 7.4): 0.37202784
• Log P: 3.6316512
• 摩尔折射率: 125.2745 cm^3
• 极化性: 49.90869 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%