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

• ChemBase ID: 734679
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(OCc2c(F)cccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C22H27FN2O2/c1-24-11-18-13-25(14-19(18)12-24)10-16-7-8-21(26-2)22(9-16)27-15-17-5-3-4-6-20(17)23/h3-9,18-19H,10-15H2,1-2H3/t18-,19+
• InChIKey: RAVHWLPBLITFRW-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9445851
• LogD (pH = 7.4): 0.38549063
• Log P: 3.039298
• Molar Refractivity: 105.9656 cm^3
• Polarizability: 40.926838 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -3.58
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6