(3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

• ChemBase编号: 4774
• 分子式: C17H23N3O5S2
• 平均质量: 413.51162
• 单一同位素质量: 413.10791285
• SMILES: CC1([C@@H](N(CCS1)S(=O)(=O)c1ccc(cc1)OCC#CCN)C(=O)NO)C
• Canonical SMILES: NCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C
• InChI: InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
• InChIKey: AANXPIMDONQTQF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
• IUPAC传统名: (3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
• 别名: 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

登记号

• PubChem SID: 160968206; 99443592
• PubChem CID: 6102708

理论计算性质

JChem

• Acid pKa: 8.453162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.400662
• LogD (pH = 7.4): -0.96028817
• Log P: -0.20713268
• 摩尔折射率: 104.7639 cm^3
• 极化性: 41.208565 Å^3
• 极化表面积: 121.96 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: 1.03
• LOG S: -4.07
• 溶解度: 3.50e-02 g/l

详细说明

DrugBank - DB07121

Drug information: experimental