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

• ChemBase ID: 701904
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-14-2-4-17(5-3-14)21-8-6-18(7-9-21)22-12-15-10-19(23)20(24)11-16(15)13-22/h2-5,15-16,18-20,23-24H,6-13H2,1H3/t15-,16+,19+,20-
• InChIKey: DMRWYMORVLZEHR-OBMJPTGESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7952957
• LogD (pH = 7.4): -1.4860406
• Log P: 1.7210495
• Molar Refractivity: 97.8939 cm^3
• Polarizability: 37.752808 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.06
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2