(3aS,6aS)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 461819
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H24N2O2/c1-19-11-14-7-12(3-4-16(14)20-2)10-18-6-5-13-8-17-9-15(13)18/h3-4,7,13,15,17H,5-6,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: JKQPVAIJEWGYTQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[4-methoxy-3-(methoxymethyl)benzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5774848
• LogD (pH = 7.4): -1.8245388
• Log P: 1.2223371
• Molar Refractivity: 80.6068 cm^3
• Polarizability: 31.700283 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: 1.07
• LOG S: -1.12
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5