1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 528322
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H22N4O3S/c1-2-12-15-14(17-16-12)22-7-13(21)18-5-8-3-10(19)11(20)4-9(8)6-18/h8-11,19-20H,2-7H2,1H3,(H,15,16,17)/t8-,9+,10+,11-
• InChIKey: YMPSHIFDJSFHPO-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3aR*,5R*,6S*,7aS*)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1145205
• LogD (pH = 7.4): 0.059185088
• Log P: 0.115287356
• 摩尔折射率: 85.1658 cm^3
• 极化性: 32.424343 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4