(3aR,5S,6S,7aS)-2-({4-[methyl(phenyl)amino]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 619397
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-23(19-5-3-2-4-6-19)20-9-7-16(8-10-20)13-24-14-17-11-21(25)22(26)12-18(17)15-24/h2-10,17-18,21-22,25-26H,11-15H2,1H3/t17-,18+,21-,22-/m0/s1
• InChIKey: LXNWJSIOZVSJHR-UDKICSLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-({4-[methyl(phenyl)amino]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-({4-[methyl(phenyl)amino]phenyl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{4-[methyl(phenyl)amino]benzyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28857902
• LogD (pH = 7.4): 1.4387754
• Log P: 2.6777768
• Molar Refractivity: 104.8986 cm^3
• Polarizability: 40.792595 Å^3
• Polar Surface Area: 46.94 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: 2.33
• LOG S: -2.75
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4