1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-phenoxyethan-1-one

• ChemBase ID: 598829
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)COc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-14-6-11-8-17(9-12(11)7-15(14)19)16(20)10-21-13-4-2-1-3-5-13/h1-5,11-12,14-15,18-19H,6-10H2/t11-,12+,14-,15-/m0/s1
• InChIKey: PHHHVXIULVJNMY-NEBZKDRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-phenoxyethanone
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(phenoxyacetyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03349979
• LogD (pH = 7.4): 0.03349965
• Log P: 0.03349979
• Molar Refractivity: 77.1364 cm^3
• Polarizability: 30.434874 Å^3
• Polar Surface Area: 70.0 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: 0.17
• LOG S: -1.47
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3