(3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 351066
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)Nc2ccc(OCC(C)C)cc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-12(2)11-25-16-5-3-15(4-6-16)20-19(24)21-9-13-7-17(22)18(23)8-14(13)10-21/h3-6,12-14,17-18,22-23H,7-11H2,1-2H3,(H,20,24)/t13-,14+,17+,18-
• InChIKey: WIHKCPRHRWKDLO-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydroisoindole-2-carboxamide
• Synonyms: (3aR*,5R*,6S*,7aS*)-5,6-dihydroxy-N-(4-isobutoxyphenyl)octahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5109271
• LogD (pH = 7.4): 1.5109268
• Log P: 1.5109271
• Molar Refractivity: 96.5135 cm^3
• Polarizability: 37.076195 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -2.82
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4