(3aS,6aS)-5-[(3-chloro-2,6-difluorophenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 360281
• Molecular Formular: C14H17ClF2N2
• Molecular Mass: 286.7479864
• Monoisotopic Mass: 286.10483267
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C14H17ClF2N2/c1-18-5-4-9-6-19(8-13(9)18)7-10-12(16)3-2-11(15)14(10)17/h2-3,9,13H,4-8H2,1H3/t9-,13+/m0/s1
• InChIKey: OTCCBFIWAARFML-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(3-chloro-2,6-difluorophenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(3-chloro-2,6-difluorophenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-(3-chloro-2,6-difluorobenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46925348
• LogD (pH = 7.4): 1.0838642
• Log P: 2.7767282
• Molar Refractivity: 73.1088 cm^3
• Polarizability: 27.91757 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -2.15
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2