2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(quinolin-3-yl)propanoic acid

• ChemBase编号: 811121
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: C(=O)(C(Cc1cc2c(cccc2)nc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1cnc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)
• InChIKey: HZZZBOUYIXBVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(quinolin-3-yl)propanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid
• 别名: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-QUINOLIN-3-YL-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.6644695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1548383
• LogD (pH = 7.4): 1.6074767
• Log P: 4.033874
• 摩尔折射率: 123.1174 cm^3
• 极化性: 50.236603 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%