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

• ChemBase ID: 576106
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-18-6-16-11-23(12-17(16)7-19(18)25)10-15-8-21-20(22-9-15)26-13-14-4-2-1-3-5-14/h1-5,8-9,16-19,24-25H,6-7,10-13H2/t16-,17+,18+,19-
• InChIKey: HVCQTAVTWXBAHQ-SEXKYXSUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74061215
• LogD (pH = 7.4): 1.0279572
• Log P: 2.018363
• Molar Refractivity: 105.5467 cm^3
• Polarizability: 40.928116 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -1.94
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5