(3aR,5R,6S,7aS)-2-(5-ethoxyfuran-2-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 791528
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N1(C(=O)c2oc(cc2)OCC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H21NO5/c1-2-20-14-4-3-13(21-14)15(19)16-7-9-5-11(17)12(18)6-10(9)8-16/h3-4,9-12,17-18H,2,5-8H2,1H3/t9-,10+,11+,12-
• InChIKey: PMXNIDBVVCMJIC-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(5-ethoxyfuran-2-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(5-ethoxyfuran-2-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(5-ethoxy-2-furoyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.280555
• LogD (pH = 7.4): -0.28055513
• Log P: -0.280555
• Molar Refractivity: 74.7008 cm^3
• Polarizability: 29.01422 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.0
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3