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

• ChemBase ID: 638416
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(ncc(s1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H24N2O3S/c1-24-15-4-2-3-12(5-15)19-20-8-16(25-19)11-21-9-13-6-17(22)18(23)7-14(13)10-21/h2-5,8,13-14,17-18,22-23H,6-7,9-11H2,1H3/t13-,14+,17+,18-
• InChIKey: ONNVZIUQOVFPGR-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.43624
• LogD (pH = 7.4): 0.2266918
• Log P: 1.6725062
• Molar Refractivity: 108.073 cm^3
• Polarizability: 38.781574 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -2.38
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4