(3aR,7aS)-2-(5-methoxyfuran-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 423689
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H17NO3/c1-17-13-7-6-12(18-13)14(16)15-8-10-4-2-3-5-11(10)9-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11+
• InChIKey: ZUMIUJWNXCEJBJ-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(5-methoxyfuran-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(5-methoxyfuran-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(5-methoxy-2-furoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4623375
• LogD (pH = 7.4): 1.4623375
• Log P: 1.4623375
• Molar Refractivity: 68.0378 cm^3
• Polarizability: 25.610832 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.42
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2