(3aR,5R,6S,7aS)-2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 714722
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H27N3O3/c24-19-9-16-12-23(13-17(16)10-20(19)25)11-15-1-3-18(4-2-15)26-8-7-22-6-5-21-14-22/h1-6,14,16-17,19-20,24-25H,7-13H2/t16-,17+,19+,20-
• InChIKey: QNTUCQJZSGCFHB-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7016819
• LogD (pH = 7.4): -0.5003112
• Log P: 0.76343066
• Molar Refractivity: 99.9194 cm^3
• Polarizability: 38.896954 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -0.92
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6