(3aR,6aS)-2-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 321596
• Molecular Formular: C15H20F2N2O
• Molecular Mass: 282.3289064
• Monoisotopic Mass: 282.15436971
• SMILES: N1(Cc2c(c(c(cc2)F)OC)F)C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: COc1c(F)ccc(c1F)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C15H20F2N2O/c1-18-5-11-8-19(9-12(11)6-18)7-10-3-4-13(16)15(20-2)14(10)17/h3-4,11-12H,5-9H2,1-2H3/t11-,12+
• InChIKey: ONACMYUEVLVWHV-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4184031
• LogD (pH = 7.4): -0.7888482
• Log P: 1.6151981
• Molar Refractivity: 75.1062 cm^3
• Polarizability: 28.518978 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -1.67
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3