N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide

• ChemBase编号: 224375
• 分子式: C16H19N3O6S
• 平均质量: 381.40356
• 单一同位素质量: 381.09945634
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)nc(oc1=S)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(oc1=S)c1ccccc1
• InChI: InChI=1S/C16H19N3O6S/c1-8(21)17-11-13(23)12(22)10(7-20)24-15(11)19-16(26)25-14(18-19)9-5-3-2-4-6-9/h2-6,10-13,15,20,22-23H,7H2,1H3,(H,17,21)/t10-,11-,12-,13-,15-/m1/s1
• InChIKey: DEYGAHIVSPRIDI-FTQJZPFOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280285
• PubChem CID: 22696070

理论计算性质

• Acid pKa: 12.376727
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.073157966
• LogD (pH = 7.4): 0.07315405
• Log P: 0.073158264
• 摩尔折射率: 93.5373 cm^3
• 极化性: 37.15132 Å^3
• 极化表面积: 123.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds