(3aR,5R,6S,7aS)-2-(2,2-diphenylethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 390136
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c24-21-11-18-13-23(14-19(18)12-22(21)25)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-22,24-25H,11-15H2/t18-,19+,21+,22-
• InChIKey: PZSFSYLZCNPRGN-KNGAYFSHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8973255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.677676
• LogD (pH = 7.4): 0.011369112
• Log P: 2.801613
• Molar Refractivity: 100.8373 cm^3
• Polarizability: 39.589897 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -2.82
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4