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

• ChemBase编号: 224310
• 分子式: C21H28N4O5S
• 平均质量: 448.53582
• 单一同位素质量: 448.17804102
• SMILES: n1(c(=S)n(c(n1)c1ccccc1)C1CCCC1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(n(c1=S)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O5S/c1-12(27)22-16-18(29)17(28)15(11-26)30-20(16)25-21(31)24(14-9-5-6-10-14)19(23-25)13-7-3-2-4-8-13/h2-4,7-8,14-18,20,26,28-29H,5-6,9-11H2,1H3,(H,22,27)/t15-,16-,17-,18-,20-/m1/s1
• InChIKey: HJKQNVULGADNMX-HGJKNBTDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280220
• PubChem CID: 22696277

理论计算性质

• Acid pKa: 12.55426
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.284242
• LogD (pH = 7.4): 1.2842394
• Log P: 1.2842423
• 摩尔折射率: 116.797 cm^3
• 极化性: 46.007473 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5
• 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