2-[(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-4-carboxamide

• ChemBase ID: 351529
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1cc(C(=O)N)ccn1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C20H21FN4O3/c21-15-5-3-13(4-6-15)2-1-9-25-16-11-24(12-17(16)28-20(25)27)18-10-14(19(22)26)7-8-23-18/h3-8,10,16-17H,1-2,9,11-12H2,(H2,22,26)/t16-,17+/m0/s1
• InChIKey: IZGWNOHUJNFFSD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5057766
• LogD (pH = 7.4): 2.5498405
• Log P: 2.5504344
• Molar Refractivity: 101.2229 cm^3
• Polarizability: 37.91158 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6