1-[3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]-1H-imidazole

• ChemBase ID: 341526
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cccc(c1)OCCCn1ccnc1
• InChI: InChI=1S/C20H28N4O/c1-22-12-18-14-24(15-19(18)13-22)11-17-4-2-5-20(10-17)25-9-3-7-23-8-6-21-16-23/h2,4-6,8,10,16,18-19H,3,7,9,11-15H2,1H3/t18-,19+
• InChIKey: FPUYCMHNLOXQNZ-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]-1H-imidazole
• IUPAC Traditional name: 1-[3-(3-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]imidazole
• Synonyms: (3aR*,6aS*)-2-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.511509
• LogD (pH = 7.4): -1.5935302
• Log P: 1.2966809
• Molar Refractivity: 101.4793 cm^3
• Polarizability: 39.18977 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -1.98
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7