3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 568282
• Molecular Formular: C16H24N6O5
• Molecular Mass: 380.39896
• Monoisotopic Mass: 380.1808179
• SMILES: c1(nc(no1)CN1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1)C(=O)N
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6O5/c17-14(23)15-18-13(19-27-15)10-21-8-11-12(9-21)26-16(24)22(11)3-1-2-20-4-6-25-7-5-20/h11-12H,1-10H2,(H2,17,23)/t11-,12+/m0/s1
• InChIKey: GLAQCWZVVOXZTG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[(3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.390006
• LogD (pH = 7.4): -1.2341703
• Log P: -1.1549889
• Molar Refractivity: 94.5584 cm^3
• Polarizability: 35.901894 Å^3
• Polar Surface Area: 127.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.143186

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -1.11
• LOG S: -2.33
• Polar Surface Area: 127.26 Å^2
• Rotatable Bonds: 7