(3aR,6aS)-2-{[5-(2-fluorophenyl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 418615
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: c1(oc(cc1)CN1C[C@@H]2[C@H](C1)CNC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ccc(o1)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C17H19FN2O/c18-16-4-2-1-3-15(16)17-6-5-14(21-17)11-20-9-12-7-19-8-13(12)10-20/h1-6,12-13,19H,7-11H2/t12-,13+
• InChIKey: ADIBXRVDHHAAIB-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-{[5-(2-fluorophenyl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-{[5-(2-fluorophenyl)furan-2-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-{[5-(2-fluorophenyl)-2-furyl]methyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.472887
• LogD (pH = 7.4): -1.7193317
• Log P: 1.8745927
• Molar Refractivity: 80.5365 cm^3
• Polarizability: 32.28626 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.75
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3