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

• ChemBase编号: 813183
• 分子式: C25H29NO5
• 平均质量: 423.50146
• 单一同位素质量: 423.20457303
• SMILES: C1(CC(CC1)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC(C1)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H29NO5/c1-24(2,3)31-16-12-13-25(14-16,22(27)28)26-23(29)30-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: OXQXXGXVTBGKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclopentane-1-carboxylic acid
• IUPAC传统名: 3-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• 别名: 3-(1,1-DIMETHYLETHOXY)-1-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-CYCLOPENTANECARBOXYLIC ACID

登记号

• CAS号: 369403-19-0

理论计算性质

• Acid pKa: 3.861871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6545098
• LogD (pH = 7.4): 1.064103
• Log P: 4.2969756
• 摩尔折射率: 116.7189 cm^3
• 极化性: 46.849155 Å^3
• 极化表面积: 84.86 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%