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

• ChemBase ID: 444663
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: N1(Cc2c(OCCc3ccccc3)cccc2)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)Cc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C23H29NO3/c25-21-12-19-15-24(16-20(19)13-22(21)26)14-18-8-4-5-9-23(18)27-11-10-17-6-2-1-3-7-17/h1-9,19-22,25-26H,10-16H2/t19-,20+,21+,22-
• InChIKey: WVSHADBNOGDWPB-ZDNVTZCJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20752302
• LogD (pH = 7.4): 1.4733028
• Log P: 2.869638
• Molar Refractivity: 107.3465 cm^3
• Polarizability: 42.090122 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.96
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6