(3aS,6aS)-5-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 517366
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1cc(OCc2c(F)cccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C21H25FN2O2/c1-25-20-7-6-15(11-24-12-16-8-9-23-19(16)13-24)10-21(20)26-14-17-4-2-3-5-18(17)22/h2-7,10,16,19,23H,8-9,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: CIDYOLBPUANRRO-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-hexahydro-1H-pyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5987224
• LogD (pH = 7.4): -0.0025886064
• Log P: 3.0560641
• Molar Refractivity: 100.3319 cm^3
• Polarizability: 39.08537 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.34
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6