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

• ChemBase ID: 617435
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1cc(ncn1)N)C2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C16H24N6O3/c17-14-8-15(19-11-18-14)21-9-12-13(10-21)25-16(23)22(12)3-1-2-20-4-6-24-7-5-20/h8,11-13H,1-7,9-10H2,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: PZHWRVLMBVUKKG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7814622
• LogD (pH = 7.4): -0.30176356
• Log P: 0.01918648
• Molar Refractivity: 93.7536 cm^3
• Polarizability: 34.9245 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: -0.89
• LOG S: -1.28
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5