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

• ChemBase ID: 448414
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: c1(oc(cc1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClNO3/c20-16-4-2-1-3-15(16)19-6-5-14(24-19)11-21-9-12-7-17(22)18(23)8-13(12)10-21/h1-6,12-13,17-18,22-23H,7-11H2/t12-,13+,17+,18-
• InChIKey: KXFQKOAVRIEICL-VUWOVVPOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9937015
• LogD (pH = 7.4): 0.56026167
• Log P: 2.2456927
• Molar Refractivity: 93.7251 cm^3
• Polarizability: 37.898113 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -2.6
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3