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 ID: 528322
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1145205
• LogD (pH = 7.4): 0.059185088
• Log P: 0.115287356
• Molar Refractivity: 85.1658 cm^3
• Polarizability: 32.424343 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -2.75
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4