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

• ChemBase ID: 740647
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H30N2O3/c1-25-18-4-2-16(3-5-18)21-8-6-17(7-9-21)22-12-14-10-19(23)20(24)11-15(14)13-22/h2-5,14-15,17,19-20,23-24H,6-13H2,1H3/t14-,15+,19+,20-
• InChIKey: ACBOIBUFEFAYGF-FYXYJPLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4739213
• LogD (pH = 7.4): -2.1455555
• Log P: 1.0499569
• Molar Refractivity: 99.3159 cm^3
• Polarizability: 38.5043 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -1.62
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 3