2-[(3aS,6aS)-1-[(3,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-benzoxazole

• ChemBase ID: 349726
• Molecular Formular: C20H19F2N3O
• Molecular Mass: 355.3811664
• Monoisotopic Mass: 355.14961868
• SMILES: c1(N2C[C@H]3N(Cc4cc(cc(c4)F)F)CC[C@H]3C2)nc2c(o1)cccc2
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC[C@@H]2[C@H]1CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H19F2N3O/c21-15-7-13(8-16(22)9-15)10-24-6-5-14-11-25(12-18(14)24)20-23-17-3-1-2-4-19(17)26-20/h1-4,7-9,14,18H,5-6,10-12H2/t14-,18+/m0/s1
• InChIKey: OYVNOYGNDVLRMF-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-[(3,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3aS,6aS)-1-[(3,5-difluorophenyl)methyl]-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-benzoxazole
• Synonyms: 2-[(3aS,6aS)-1-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9466641
• LogD (pH = 7.4): 3.6417506
• Log P: 4.094673
• Molar Refractivity: 94.9409 cm^3
• Polarizability: 36.82348 Å^3
• Polar Surface Area: 32.51 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: 3.73
• LOG S: -3.97
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3