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

• ChemBase ID: 548528
• Molecular Formular: C15H22N2O3S2
• Molecular Mass: 342.47678
• Monoisotopic Mass: 342.10718457
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H22N2O3S2/c1-2-21-15-16-11(8-22-15)5-14(20)17-6-9-3-12(18)13(19)4-10(9)7-17/h8-10,12-13,18-19H,2-7H2,1H3/t9-,10+,12+,13-
• InChIKey: LWNKDFJXIKVISY-QZHINBJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.23
• Polar Surface Area: 73.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96105915
• LogD (pH = 7.4): 0.9610759
• Log P: 0.96107626
• Molar Refractivity: 87.7626 cm^3
• Polarizability: 34.337234 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4