(2R)-2-(2,5-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase编号: 809147
• 分子式: C23H17F2NO4
• 平均质量: 409.3821864
• 单一同位素质量: 409.11256447
• SMILES: [C@@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(ccc(c1)F)F
• Canonical SMILES: O=C(N[C@H](c1cc(F)ccc1F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17F2NO4/c24-13-9-10-20(25)18(11-13)21(22(27)28)26-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21H,12H2,(H,26,29)(H,27,28)/t21-/m1/s1
• InChIKey: IFRHOKKAJGRVJG-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2,5-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: (R)-(2,5-difluorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: (R)-(2,5-DIFLUORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

理论计算性质

• Acid pKa: 3.5516126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.756383
• LogD (pH = 7.4): 1.3390629
• Log P: 4.698386
• 摩尔折射率: 104.8739 cm^3
• 极化性: 41.084236 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: true

分子性质

产品相关信息

• 纯度: 98%