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

• ChemBase ID: 863860
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(nc(c1)C)N)C2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H26N6O3/c1-12-9-15(20-16(18)19-12)22-10-13-14(11-22)26-17(24)23(13)4-2-3-21-5-7-25-8-6-21/h9,13-14H,2-8,10-11H2,1H3,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: VXXWZMJPLSJDHB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.947033
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8615713
• LogD (pH = 7.4): -0.6892438
• Log P: 0.23488514
• Molar Refractivity: 97.9776 cm^3
• Polarizability: 36.683693 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: -0.4
• LOG S: -1.8
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5