1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 419783
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: N1(C(=O)Cc2cc(SC)ccc2)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H23NO3S/c1-22-14-4-2-3-11(5-14)6-17(21)18-9-12-7-15(19)16(20)8-13(12)10-18/h2-5,12-13,15-16,19-20H,6-10H2,1H3/t12-,13+,15-,16-/m0/s1
• InChIKey: UCNWOKXAHVNLDW-XRGAULLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9791531
• LogD (pH = 7.4): 0.97915304
• Log P: 0.97915316
• Molar Refractivity: 88.6551 cm^3
• Polarizability: 34.6197 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.42
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3