(2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido

• ChemBase编号: 5171
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC[C@H]([C@H](Cc1ccccc1)N)O
• InChI: InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
• InChIKey: HORGTFOBJRCVMO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido
• IUPAC传统名: (2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido
• 别名: N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

登记号

• PubChem SID: 99443998; 160968601
• PubChem CID: 9543487

理论计算性质

JChem

• Acid pKa: 10.905707
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.078723334
• LogD (pH = 7.4): 1.2205412
• Log P: 2.7435663
• 摩尔折射率: 107.6495 cm^3
• 极化性: 42.446938 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -4.22
• 溶解度: 2.36e-02 g/l

详细说明

DrugBank - DB07527

Drug information: experimental