1-{4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]phenyl}-1H-imidazole

• ChemBase ID: 758883
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: C1N[C@H]2[C@@H](C1)CN(C2)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C16H20N4/c1-3-15(20-8-7-17-12-20)4-2-13(1)9-19-10-14-5-6-18-16(14)11-19/h1-4,7-8,12,14,16,18H,5-6,9-11H2/t14-,16+/m0/s1
• InChIKey: OZSJQORVJMXZMN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]phenyl}-1H-imidazole
• IUPAC Traditional name: 1-{4-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl]phenyl}imidazole
• Synonyms: (3aS*,6aS*)-5-[4-(1H-imidazol-1-yl)benzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5829844
• LogD (pH = 7.4): -1.8862156
• Log P: 1.2673962
• Molar Refractivity: 90.5249 cm^3
• Polarizability: 31.932516 Å^3
• Polar Surface Area: 33.09 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: 1.31
• LOG S: -1.27
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3