(3aS,6aS)-1-methyl-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 826868
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H24N2O/c1-3-4-13-5-6-14(18-13)10-17-9-12-7-8-16(2)15(12)11-17/h5-6,12,15H,3-4,7-11H2,1-2H3/t12-,15+/m0/s1
• InChIKey: WJWXHSUSUYSICJ-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-methyl-5-[(5-propylfuran-2-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-1-methyl-5-[(5-propyl-2-furyl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3719826
• LogD (pH = 7.4): 0.2003676
• Log P: 2.1141787
• Molar Refractivity: 74.5368 cm^3
• Polarizability: 28.969893 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -1.78
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4