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

• ChemBase ID: 740579
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CC=CC2)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1ccn[nH]1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H17N3O3S/c19-22(20,18-9-11-3-1-2-4-12(11)10-18)15-6-5-14(21-15)13-7-8-16-17-13/h1-2,5-8,11-12H,3-4,9-10H2,(H,16,17)/t11-,12+
• InChIKey: GMHLPXDOVCSZMK-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.246764
• LogD (pH = 7.4): 1.245983
• Log P: 1.2468097
• Molar Refractivity: 83.3552 cm^3
• Polarizability: 33.28712 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.29
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2