1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase ID: 637172
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CCC(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H24N2O2/c1-14-2-4-15(5-3-14)19-8-6-17(24-19)7-9-20(23)22-11-10-16-12-21-13-18(16)22/h2-6,8,16,18,21H,7,9-13H2,1H3/t16-,18+/m0/s1
• InChIKey: NIFFMZSKKVAMDW-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• Synonyms: (3aS,6aS)-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96348053
• LogD (pH = 7.4): -0.57804656
• Log P: 2.2705486
• Molar Refractivity: 94.1578 cm^3
• Polarizability: 37.77666 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.21
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4