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

• ChemBase ID: 715962
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)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)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO5/c21-15-8-12-10-20(11-13(12)9-16(15)22)19(23)17-6-7-18(25-17)24-14-4-2-1-3-5-14/h1-7,12-13,15-16,21-22H,8-11H2/t12-,13+,15-,16-/m0/s1
• InChIKey: PEXNKPZYQHEVIE-XRGAULLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0205954
• LogD (pH = 7.4): 1.0205953
• Log P: 1.0205954
• Molar Refractivity: 89.7298 cm^3
• Polarizability: 34.92443 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: 1.79
• LOG S: -3.23
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3