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

• ChemBase ID: 593446
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H17NO3/c16-9-12-5-6-13(18-12)14(17)15-7-10-3-1-2-4-11(10)8-15/h1-2,5-6,10-11,16H,3-4,7-9H2/t10-,11+
• InChIKey: QHNDNXNBWBBJBA-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6833691
• LogD (pH = 7.4): 0.68336886
• Log P: 0.68336916
• Molar Refractivity: 69.0147 cm^3
• Polarizability: 25.547459 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -1.8
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2