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

• ChemBase编号: 812202
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: N(C(=O)OCC1c2ccccc2c2ccccc12)C1(CC(CC1)OC(C)(C)C)CO
• Canonical SMILES: OCC1(CCC(C1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H31NO4/c1-24(2,3)30-17-12-13-25(14-17,16-27)26-23(28)29-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22,27H,12-16H2,1-3H3,(H,26,28)
• InChIKey: ZBOVIGDDMJVZJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 14.134396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8245118
• LogD (pH = 7.4): 3.8245118
• Log P: 3.8245118
• 摩尔折射率: 116.7764 cm^3
• 极化性: 46.970215 Å^3
• 极化表面积: 67.79 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: 98%