2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase编号: 812197
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: C(C(=O)O)(C1CCc2c(cccc2)C1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H25NO4/c29-26(30)25(19-14-13-17-7-1-2-8-18(17)15-19)28-27(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24-25H,13-16H2,(H,28,31)(H,29,30)
• InChIKey: PWECLSDRZMEHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC传统名: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• 别名: [(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.910378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9651866
• LogD (pH = 7.4): 2.3526819
• Log P: 5.5608807
• 摩尔折射率: 121.5077 cm^3
• 极化性: 48.320004 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%