(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[3-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 809123
• 分子式: C24H18F3NO4
• 平均质量: 441.3992296
• 单一同位素质量: 441.11879272
• SMILES: [C@@H](C(=O)O)(c1cc(ccc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H18F3NO4/c25-24(26,27)15-7-5-6-14(12-15)21(22(29)30)28-23(31)32-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13H2,(H,28,31)(H,29,30)/t21-/m0/s1
• InChIKey: ZEOKRQSOCRHGCY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[3-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}[3-(trifluoromethyl)phenyl]acetic acid
• 别名: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(3-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.8624375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6489115
• LogD (pH = 7.4): 2.058234
• Log P: 5.2908306
• 摩尔折射率: 110.4148 cm^3
• 极化性: 42.73128 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%