(3aR,5S,6S,7aS)-2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 573011
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C20H25NO3S/c1-13-2-5-17(6-3-13)25-20-7-4-16(24-20)12-21-10-14-8-18(22)19(23)9-15(14)11-21/h2-7,14-15,18-19,22-23H,8-12H2,1H3/t14-,15+,18-,19-/m0/s1
• InChIKey: JMYASIOODZFTRP-QXGSTGNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-({5-[(4-methylphenyl)thio]-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): 0.09452329
• LogD (pH = 7.4): 1.8618517
• Log P: 2.8658836
• Molar Refractivity: 100.8852 cm^3
• Polarizability: 39.47757 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: 2.8
• LOG S: -3.2
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4