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

• ChemBase ID: 834111
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H25NO3/c1-24-20-7-6-13(16-4-2-3-5-17(16)20)10-21-11-14-8-18(22)19(23)9-15(14)12-21/h2-7,14-15,18-19,22-23H,8-12H2,1H3/t14-,15+,18-,19-/m0/s1
• InChIKey: QBZQLOMGBGTYGP-QXGSTGNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(4-methoxynaphthalen-1-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(4-methoxynaphthalen-1-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(4-methoxy-1-naphthyl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97826105
• LogD (pH = 7.4): 0.78222036
• Log P: 1.8459805
• Molar Refractivity: 94.4291 cm^3
• Polarizability: 38.249092 Å^3
• Polar Surface Area: 52.93 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: 1.79
• LOG S: -2.11
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3