(3aS,6aR)-5-(5-acetylpyridin-2-yl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 740951
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1ncc(C(=O)C)cc1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-14(24)15-3-4-18(20-11-15)22-12-16-17(13-22)27-19(25)23(16)6-2-5-21-7-9-26-10-8-21/h3-4,11,16-17H,2,5-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: BCBLCMZXZQWPFG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(5-acetylpyridin-2-yl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(5-acetylpyridin-2-yl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(5-acetylpyridin-2-yl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.098566
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.79944354
• LogD (pH = 7.4): 0.4368426
• Log P: 0.5171403
• Molar Refractivity: 100.3213 cm^3
• Polarizability: 38.39003 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.08
• LOG S: -2.16
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6