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

• ChemBase ID: 821978
• Molecular Formular: C13H19NO4S2
• Molecular Mass: 317.42426
• Monoisotopic Mass: 317.07555009
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)c1c(ccs1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C13H19NO4S2/c1-8-2-3-19-13(8)20(17,18)14-6-9-4-11(15)12(16)5-10(9)7-14/h2-3,9-12,15-16H,4-7H2,1H3/t9-,10+,11-,12-/m0/s1
• InChIKey: FGNPCXZDWVCRMV-USZNOCQGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58602047
• LogD (pH = 7.4): 0.5860203
• Log P: 0.58602047
• Molar Refractivity: 76.2312 cm^3
• Polarizability: 30.674435 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.02
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1