3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 622917
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@@H]2[C@@H](C[C@H]([C@H](C2)O)O)C1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H22N2O4/c20-14-7-11-9-18(10-12(11)8-15(14)21)5-6-19-13-3-1-2-4-16(13)23-17(19)22/h1-4,11-12,14-15,20-21H,5-10H2/t11-,12+,14+,15-
• InChIKey: ROVNEYOQYXCELS-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6276321
• LogD (pH = 7.4): -0.89274603
• Log P: 0.31386963
• Molar Refractivity: 84.3142 cm^3
• Polarizability: 33.059284 Å^3
• Polar Surface Area: 73.24 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: 0.5
• LOG S: -0.94
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3