bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate

• ChemBase编号: 796907
• 分子式: C22H28N2O8
• 平均质量: 448.46632
• 单一同位素质量: 448.18456587
• SMILES: O=C([C@@H]([C@H](C(=O)Oc1cc(ccc1)[C@H](CNC)O)O)O)Oc1cc(ccc1)[C@H](CNC)O
• Canonical SMILES: CNC[C@@H](c1cccc(c1)OC(=O)[C@@H]([C@H](C(=O)Oc1cccc(c1)[C@H](CNC)O)O)O)O
• InChI: InChI=1S/C22H28N2O8/c1-23-11-17(25)13-5-3-7-15(9-13)31-21(29)19(27)20(28)22(30)32-16-8-4-6-14(10-16)18(26)12-24-2/h3-10,17-20,23-28H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1
• InChIKey: AWGOVBBOWJXHHI-VNTMZGSJSA-N

名称和登记号

名称

• IUPAC标准名: bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate
• IUPAC传统名: bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate
• 别名: (R)-3-(1-Hydroxy-2-(MethylaMino)ethyl)phenol 2,3-dihydroxysuccinate

登记号

• CAS号: 17162-39-9

理论计算性质

• Acid pKa: 11.170994
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.6578174
• LogD (pH = 7.4): -4.231772
• Log P: -0.3650671
• 摩尔折射率: 113.7278 cm^3
• 极化性: 45.417686 Å^3
• 极化表面积: 157.58 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%