(3aR,5S,6S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 533191
• Molecular Formular: C16H20N2O4S2
• Molecular Mass: 368.471
• Monoisotopic Mass: 368.08644913
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)c1cc2sc(nc2cc1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H20N2O4S2/c1-9-17-13-3-2-12(6-16(13)23-9)24(21,22)18-7-10-4-14(19)15(20)5-11(10)8-18/h2-3,6,10-11,14-15,19-20H,4-5,7-8H2,1H3/t10-,11+,14-,15-/m0/s1
• InChIKey: VDROLBSBMCYKOE-JLUCKKNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38914126
• LogD (pH = 7.4): 0.38944775
• Log P: 0.3894518
• Molar Refractivity: 90.4357 cm^3
• Polarizability: 37.22647 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.5
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 1