5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-1,3-oxazole

• ChemBase ID: 714605
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C17H19N3O2/c1-19-7-6-14-9-20(10-15(14)19)17(21)13-4-2-12(3-5-13)16-8-18-11-22-16/h2-5,8,11,14-15H,6-7,9-10H2,1H3/t14-,15+/m0/s1
• InChIKey: ICNDDNVSMJSCPH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-1,3-oxazole
• IUPAC Traditional name: 5-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-1,3-oxazole
• Synonyms: (3aS,6aS)-1-methyl-5-[4-(1,3-oxazol-5-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0640361
• LogD (pH = 7.4): -0.3024598
• Log P: 0.75299317
• Molar Refractivity: 83.9234 cm^3
• Polarizability: 33.052773 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.0
• LOG S: -2.68
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2