benzyl 4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylate

• ChemBase编号: 812188
• 分子式: C33H37NO5
• 平均质量: 527.65058
• 单一同位素质量: 527.26717329
• SMILES: C1(CCC(CC1)OC(C)(C)C)(C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC(CC1)OC(C)(C)C)C(=O)OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H37NO5/c1-32(2,3)39-24-17-19-33(20-18-24,30(35)37-21-23-11-5-4-6-12-23)34-31(36)38-22-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,24,29H,17-22H2,1-3H3,(H,34,36)
• InChIKey: OYJKRCAAXQGVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylate
• IUPAC传统名: benzyl 4-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylate
• 别名: 4-TERT-BUTOXY-1-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-CYCLOHEXANECARBOXYLIC ACID BENZYL ESTER

理论计算性质

• Acid pKa: 13.524908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6847053
• LogD (pH = 7.4): 6.6847053
• Log P: 6.6847053
• 摩尔折射率: 150.7452 cm^3
• 极化性: 60.3966 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%