(3aR,5S,6S,7aS)-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 430837
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1oc(cc1)C1OCCCC1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H27NO4/c20-15-7-12-9-19(10-13(12)8-16(15)21)11-14-4-5-18(23-14)17-3-1-2-6-22-17/h4-5,12-13,15-17,20-21H,1-3,6-11H2/t12-,13+,15-,16-,17?/m0/s1
• InChIKey: CLWLRIXVYFYJHB-NLZYTJHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1242945
• LogD (pH = 7.4): -0.37962672
• Log P: 0.7803327
• Molar Refractivity: 87.1634 cm^3
• Polarizability: 34.256554 Å^3
• Polar Surface Area: 66.07 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: 0.33
• LOG S: -0.82
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 3