(3aR,5S,6S,7aS)-2-(1,3-thiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 536655
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1nccs1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1nccs1
• InChI: InChI=1S/C12H18N2O2S/c15-10-3-8-5-14(6-9(8)4-11(10)16)7-12-13-1-2-17-12/h1-2,8-11,15-16H,3-7H2/t8-,9+,10-,11-/m0/s1
• InChIKey: NJJXDGRIKGJWRY-VLEAKVRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(1,3-thiazol-2-ylmethyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1,3-thiazol-2-ylmethyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(1,3-thiazol-2-ylmethyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3944626
• LogD (pH = 7.4): -0.7017648
• Log P: -0.25386578
• Molar Refractivity: 66.0511 cm^3
• Polarizability: 26.02165 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -0.25
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2