(3aR,5S,6S,7aS)-2-(4,7,8-trimethylquinolin-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 524830
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: n1c2c(c(cc1N1C[C@H]3[C@@H](C1)C[C@@H]([C@H](C3)O)O)C)ccc(c2C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1cc(C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H26N2O2/c1-11-4-5-16-12(2)6-19(21-20(16)13(11)3)22-9-14-7-17(23)18(24)8-15(14)10-22/h4-6,14-15,17-18,23-24H,7-10H2,1-3H3/t14-,15+,17-,18-/m0/s1
• InChIKey: ZNCIIWJNQIGSGZ-MVJTYMMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(4,7,8-trimethylquinolin-2-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(4,7,8-trimethylquinolin-2-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(4,7,8-trimethyl-2-quinolinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1258879
• LogD (pH = 7.4): 3.3321612
• Log P: 3.4731984
• Molar Refractivity: 96.76 cm^3
• Polarizability: 37.89131 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.96
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 1