(3aS,6aS)-5-{[4-(furan-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 566659
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: C1N[C@H]2[C@@H](C1)CN(C2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C17H20N2O/c1-2-17(20-9-1)14-5-3-13(4-6-14)10-19-11-15-7-8-18-16(15)12-19/h1-6,9,15-16,18H,7-8,10-12H2/t15-,16+/m0/s1
• InChIKey: ONQNTCASKDYLDP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.140643
• LogD (pH = 7.4): -0.9016556
• Log P: 2.2117038
• Molar Refractivity: 80.1036 cm^3
• Polarizability: 32.691742 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: 2.61
• LOG S: -2.38
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3