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

• ChemBase编号: 224286
• 分子式: C21H30N4O5S
• 平均质量: 450.5517
• 单一同位素质量: 450.19369108
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=S)n(c(n1)c1ccccc1)CCCCC
• Canonical SMILES: CCCCCn1c(nn(c1=S)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)c1ccccc1
• InChI: InChI=1S/C21H30N4O5S/c1-3-4-8-11-24-19(14-9-6-5-7-10-14)23-25(21(24)31)20-16(22-13(2)27)18(29)17(28)15(12-26)30-20/h5-7,9-10,15-18,20,26,28-29H,3-4,8,11-12H2,1-2H3,(H,22,27)/t15-,16-,17-,18-,20-/m1/s1
• InChIKey: HIPCFDOXSJAFBS-HGJKNBTDSA-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-(4-pentyl-3-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280196
• PubChem CID: 22696303

理论计算性质

• Acid pKa: 12.533807
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6980078
• LogD (pH = 7.4): 1.6980051
• Log P: 1.6980081
• 摩尔折射率: 118.8584 cm^3
• 极化性: 46.725845 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 8
• 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