(2S,3S)-3-amino-4-(2H5)phenyl-1-(1-{[4-(pyridin-2-yl)phenyl]methyl}hydrazin-1-yl)butan-2-ol

• ChemBase编号: 166346
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C[C@@H]([C@H](CN(Cc2ccc(cc2)c2ccccn2)N)O)N)ccccc1
• Canonical SMILES: NN(C[C@@H]([C@H](Cc1ccccc1)N)O)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H26N4O/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21/h1-13,20,22,27H,14-16,23-24H2/t20-,22-/m0/s1
• InChIKey: BBMPHERXUYPXDO-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-amino-4-(^2H₅)phenyl-1-(1-{[4-(pyridin-2-yl)phenyl]methyl}hydrazin-1-yl)butan-2-ol
• IUPAC传统名: (2S,3S)-3-amino-4-(^2H₅)phenyl-1-(1-{[4-(pyridin-2-yl)phenyl]methyl}hydrazin-1-yl)butan-2-ol
• 别名: (αS,βS)-β-Amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]benzenepropanol-d5 Trihydrochloride; Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir-d5 Trihydrochloride

登记号

• PubChem SID: 162260479
• PubChem CID: 71315700

理论计算性质

• Acid pKa: 14.181887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8998569
• LogD (pH = 7.4): 0.33277678
• Log P: 2.3174388
• 摩尔折射率: 109.3475 cm^3
• 极化性: 44.21714 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - D290322

An intermediate for the synthesis of Atazanavir-d5 and the preparation of some peptide analogs.