(3aR,7aS)-2-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 313282
• Molecular Formular: C15H16N2O3S2
• Molecular Mass: 336.42914
• Monoisotopic Mass: 336.06023438
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CC=CC2)c1sc(c2oncc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(s1)c1ccno1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H16N2O3S2/c18-22(19,17-9-11-3-1-2-4-12(11)10-17)15-6-5-14(21-15)13-7-8-16-20-13/h1-2,5-8,11-12H,3-4,9-10H2/t11-,12+
• InChIKey: BBYKVAZOJFSAOR-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[5-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[5-(5-isoxazolyl)-2-thienyl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.100777
• LogD (pH = 7.4): 2.1007774
• Log P: 2.1007774
• Molar Refractivity: 85.5154 cm^3
• Polarizability: 34.305058 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -3.9
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2