(2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido

• ChemBase编号: 5166
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
• InChIKey: QSSWSEQPKCCATQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido
• IUPAC传统名: (2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido
• 别名: N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

登记号

• PubChem SID: 99443993; 160968596
• PubChem CID: 9543486

理论计算性质

JChem

• Acid pKa: 10.105388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4707677
• LogD (pH = 7.4): 0.8309124
• Log P: 2.1718092
• 摩尔折射率: 102.5129 cm^3
• 极化性: 42.14747 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.66
• LOG S: -4.51
• 溶解度: 1.15e-02 g/l

详细说明

DrugBank - DB07522

Drug information: experimental