(2R)-2-bromo-1-(tert-butylamino)-3,3-dimethyl-1-(methylamino)butan-1-ium (2S)-2-hydroxy-2-phenylacetate

• ChemBase编号: 85106
• 分子式: C19H31BrN2O3
• 平均质量: 415.36504
• 单一同位素质量: 414.15180486
• SMILES: N([C+]([C@@H](C(C)(C)C)Br)NC)C(C)(C)C.[O-]C(=O)[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)C(=O)[O-].CN[C+]([C@@H](C(C)(C)C)Br)NC(C)(C)C
• InChI: InChI=1S/C11H23BrN2.C8H8O3/c1-10(2,3)8(12)9(13-7)14-11(4,5)6;9-7(8(10)11)6-4-2-1-3-5-6/h8H,1-7H3,(H,13,14);1-5,7,9H,(H,10,11)/t8-;7-/m00/s1
• InChIKey: SITBGCRXVHIITC-GZTXQBDSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-bromo-1-(tert-butylamino)-3,3-dimethyl-1-(methylamino)butan-1-ium (2S)-2-hydroxy-2-phenylacetate
• IUPAC传统名: (2R)-2-bromo-1-(tert-butylamino)-3,3-dimethyl-1-(methylamino)butan-1-ium (S)-mandelate
• 别名: 2-Bromo-1-(t-butylamino)-3,3-dimethyl-1-(methylamino)butanomium(2-phenyl-2-hydroxy)acetate

登记号

• MDL号: MFCD00276790
• PubChem SID: 162072222
• PubChem CID: 71299502

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5776
• LogD (pH = 7.4): 2.5776
• Log P: 2.5776
• 摩尔折射率: 77.6377 cm^3
• 极化性: 26.795113 Å^3
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true