(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase编号: 809101
• 分子式: C24H18F3NO5
• 平均质量: 457.3986296
• 单一同位素质量: 457.11370734
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H18F3NO5/c25-24(26,27)33-20-12-6-5-11-18(20)21(22(29)30)28-23(31)32-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,28,31)(H,29,30)/t21-/m0/s1
• InChIKey: PRXOWODXWIBSPY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC传统名: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}[2-(trifluoromethoxy)phenyl]acetic acid
• 别名: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(2-TRIFLUOROMETHOXY-PHENYL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.766606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1096396
• LogD (pH = 7.4): 2.566687
• Log P: 5.844094
• 摩尔折射率: 107.5114 cm^3
• 极化性: 43.472088 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%