(3aR,5R,6S,7aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 660479
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H29NO3S/c21-17-8-13-10-20(11-14(13)9-18(17)22)12-15-6-7-19(23-15)24-16-4-2-1-3-5-16/h6-7,13-14,16-18,21-22H,1-5,8-12H2/t13-,14+,17+,18-
• InChIKey: KXRVMGYPILUUOO-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[5-(cyclohexylthio)-2-furyl]methyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4019808
• LogD (pH = 7.4): 1.3637539
• Log P: 2.3836443
• Molar Refractivity: 97.0314 cm^3
• Polarizability: 38.460155 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -3.02
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4