(3aS,6aS)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 821098
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H24N2O2/c1-12-3-4-15(16(9-12)19-2)20-8-7-18-6-5-13-10-17-11-14(13)18/h3-4,9,13-14,17H,5-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GMGRWTAHLYXDLE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0023189
• LogD (pH = 7.4): -1.2666785
• Log P: 1.7795583
• Molar Refractivity: 80.0205 cm^3
• Polarizability: 31.617764 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -1.94
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5