(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase编号: 809132
• 分子式: C25H17F6NO4
• 平均质量: 509.3971992
• 单一同位素质量: 509.10617735
• SMILES: [C@@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H17F6NO4/c26-24(27,28)14-9-13(10-15(11-14)25(29,30)31)21(22(33)34)32-23(35)36-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12H2,(H,32,35)(H,33,34)/t21-/m1/s1
• InChIKey: STCVWRCDPBHVHZ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: (R)-[3,5-bis(trifluoromethyl)phenyl]({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: (R)-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

理论计算性质

• Acid pKa: 3.3564641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.039534
• LogD (pH = 7.4): 2.7550724
• Log P: 6.168679
• 摩尔折射率: 116.3885 cm^3
• 极化性: 43.99229 Å^3
• 极化表面积: 75.63 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%