(3aR,5S,6S,7aS)-2-[2-(benzyloxy)benzoyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 855321
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)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)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H25NO4/c24-19-10-16-12-23(13-17(16)11-20(19)25)22(26)18-8-4-5-9-21(18)27-14-15-6-2-1-3-7-15/h1-9,16-17,19-20,24-25H,10-14H2/t16-,17+,19-,20-/m0/s1
• InChIKey: JCEMRJNMVAWFLH-HNJRGHQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[2-(benzyloxy)benzoyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[2-(benzyloxy)benzoyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[2-(benzyloxy)benzoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9375724
• LogD (pH = 7.4): 1.9375724
• Log P: 1.9375725
• Molar Refractivity: 102.9206 cm^3
• Polarizability: 39.784904 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4