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

• ChemBase ID: 790051
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C20H28N4O2/c1-22-10-17-13-24(14-18(17)11-22)12-16-4-3-5-19(25-2)20(16)26-9-8-23-7-6-21-15-23/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+
• InChIKey: HGJJZVRCXPCSHR-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.249638
• LogD (pH = 7.4): -1.5340217
• Log P: 1.07905
• Molar Refractivity: 103.0771 cm^3
• Polarizability: 39.858566 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -1.66
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7