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

• ChemBase ID: 332570
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C22H27NO3/c1-26-20-7-3-6-17(9-20)16-5-2-4-15(8-16)12-23-13-18-10-21(24)22(25)11-19(18)14-23/h2-9,18-19,21-22,24-25H,10-14H2,1H3/t18-,19+,21+,22-
• InChIKey: DDANPINPPUGMDJ-KNGAYFSHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3962128
• LogD (pH = 7.4): 1.3495758
• Log P: 2.503729
• Molar Refractivity: 103.1151 cm^3
• Polarizability: 41.701057 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -2.62
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4