1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3,3-diphenylpropan-1-one

• ChemBase ID: 479579
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1(C(=O)CC(c2ccccc2)c2ccccc2)C[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)C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27NO3/c25-21-11-18-14-24(15-19(18)12-22(21)26)23(27)13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-22,25-26H,11-15H2/t18-,19+,21+,22-
• InChIKey: YEWQNPYNGABALU-KNGAYFSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3,3-diphenylpropan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3,3-diphenylpropan-1-one
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(3,3-diphenylpropanoyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2163274
• LogD (pH = 7.4): 2.2163277
• Log P: 2.2163277
• Molar Refractivity: 105.1408 cm^3
• Polarizability: 41.16807 Å^3
• Polar Surface Area: 60.77 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: 2.69
• LOG S: -4.16
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4