1-(3-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]phenoxy}propyl)-1H-imidazole

• ChemBase ID: 759174
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C[C@@H]2[C@H](C1)CNC2)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C19H26N4O/c1(7-22-8-6-20-15-22)9-24-19-4-2-16(3-5-19)12-23-13-17-10-21-11-18(17)14-23/h2-6,8,15,17-18,21H,1,7,9-14H2/t17-,18+
• InChIKey: URSSSUIRUVCADO-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]phenoxy}propyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]phenoxy}propyl)imidazole
• Synonyms: (3aR*,6aS*)-2-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0120363
• LogD (pH = 7.4): -2.7794058
• Log P: 0.913633
• Molar Refractivity: 96.1846 cm^3
• Polarizability: 37.34571 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.55
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7