3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase编号: 5063
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: O=S1(=O)c2ccccc2C(=N1)C1=C([C@@H](N(C1=O)Cc1ccccc1)C(C)C)O
• Canonical SMILES: CC([C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
• InChIKey: XKOAFAIRGVAHRA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC传统名: 3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
• 别名: (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

登记号

• PubChem SID: 160968494; 99443885
• PubChem CID: 46937070

理论计算性质

JChem

• Acid pKa: 6.078705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5806415
• LogD (pH = 7.4): 1.3434359
• Log P: 2.682462
• 摩尔折射率: 107.0196 cm^3
• 极化性: 41.47933 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -4.14
• 溶解度: 2.89e-02 g/l

详细说明

DrugBank - DB07414

Drug information: experimental