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

• ChemBase编号: 812189
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: C1(CCC(CC1)O)(C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OC1CCC(CC1)(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO5/c31-21-14-16-29(17-15-21,27(32)34-18-20-8-2-1-3-9-20)30-28(33)35-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,21,26,31H,14-19H2,(H,30,33)
• InChIKey: CJCMVGULKDSFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 13.406721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9876194
• LogD (pH = 7.4): 4.987619
• Log P: 4.9876194
• 摩尔折射率: 132.1884 cm^3
• 极化性: 52.9461 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

• 纯度: 98%