(3aR,5R,6S,7aS)-2-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 356422
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1C[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)c1nnnn1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c27-19-10-14-12-25(13-15(14)11-20(19)28)21-22-23-24-26(21)16-6-8-18(9-7-16)29-17-4-2-1-3-5-17/h1-9,14-15,19-20,27-28H,10-13H2/t14-,15+,19+,20-
• InChIKey: LKZITASMBHEIBB-FYXYJPLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4027834
• LogD (pH = 7.4): 2.4027834
• Log P: 2.4027836
• Molar Refractivity: 110.0506 cm^3
• Polarizability: 41.638885 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.03
• LOG S: -3.8
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4