(2R)-2-[(2,3-difluorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 809964
• 分子式: C25H21F2NO4
• 平均质量: 437.4353464
• 单一同位素质量: 437.1438646
• SMILES: C(=O)([C@H](Cc1c(c(ccc1)F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H21F2NO4/c26-22-11-5-6-15(23(22)27)12-16(24(29)30)13-28-25(31)32-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,16,21H,12-14H2,(H,28,31)(H,29,30)/t16-/m1/s1
• InChIKey: GMGKJOMXQJUZHL-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2,3-difluorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2R)-2-[(2,3-difluorophenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (R)-3-(2,3-DIFLUORO-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.075929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6835942
• LogD (pH = 7.4): 2.0064142
• Log P: 5.1203284
• 摩尔折射率: 114.4859 cm^3
• 极化性: 44.75566 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%