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

• ChemBase编号: 813182
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: C1(CC(CC1)O)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OC1CCC(C1)(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H21NO5/c23-13-9-10-21(11-13,19(24)25)22-20(26)27-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18,23H,9-12H2,(H,22,26)(H,24,25)
• InChIKey: FPTJRPYTKCYJLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 369403-17-8

理论计算性质

• Acid pKa: 3.6703658
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7724563
• LogD (pH = 7.4): -0.7172812
• Log P: 2.5998893
• 摩尔折射率: 98.1621 cm^3
• 极化性: 39.41251 Å^3
• 极化表面积: 95.86 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%