(3aR,5S,6S,7aS)-2-{[2-(methylsulfanyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 865841
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N1(Cc2c(SC)cccc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CSc1ccccc1CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H23NO2S/c1-20-16-5-3-2-4-11(16)8-17-9-12-6-14(18)15(19)7-13(12)10-17/h2-5,12-15,18-19H,6-10H2,1H3/t12-,13+,14-,15-/m0/s1
• InChIKey: JUMVIKSFXCNVOC-XGUBFFRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[2-(methylsulfanyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[2-(methylsulfanyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[2-(methylthio)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2475553
• LogD (pH = 7.4): 0.5005367
• Log P: 1.6423922
• Molar Refractivity: 84.2746 cm^3
• Polarizability: 33.09159 Å^3
• Polar Surface Area: 43.7 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: 1.13
• LOG S: -1.3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3