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

• ChemBase ID: 738978
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(ncc1)N)C2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C16H24N6O3/c17-15-18-3-2-14(19-15)21-10-12-13(11-21)25-16(23)22(12)5-1-4-20-6-8-24-9-7-20/h2-3,12-13H,1,4-11H2,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: COLKXUXYCYXBJJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.756052
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4822526
• LogD (pH = 7.4): -0.3047782
• Log P: 0.10351497
• Molar Refractivity: 93.3861 cm^3
• Polarizability: 34.928375 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.86
• LOG S: -1.31
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5