(9H-fluoren-9-yl)methyl N-[3-hydroxy-1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase编号: 812203
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N(C(=O)OCC1c2ccccc2c2ccccc12)C1(CC(CC1)O)CO
• Canonical SMILES: OCC1(CCC(C1)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c23-13-21(10-9-14(24)11-21)22-20(25)26-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19,23-24H,9-13H2,(H,22,25)
• InChIKey: PDFBUPGLPQMZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl N-[3-hydroxy-1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(hydroxymethyl)cyclopentyl]carbamate
• 别名: (3-HYDROXY-1-HYDROXYMETHYL-CYCLOPENTYL)-CARBAMIC ACID 9H-FLUOREN-9-YLMETHYL ESTER

理论计算性质

• Acid pKa: 13.997379
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1274257
• LogD (pH = 7.4): 2.1274254
• Log P: 2.1274257
• 摩尔折射率: 98.2196 cm^3
• 极化性: 39.52138 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%