(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 389246
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N7O3/c25-17-24(3-1-2-22-4-6-26-7-5-22)12-8-23(9-13(12)27-17)16-14-15(19-10-18-14)20-11-21-16/h10-13H,1-9H2,(H,18,19,20,21)/t12-,13+/m0/s1
• InChIKey: UCVAXGPHXYONQE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(9H-purin-6-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(9H-purin-6-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844021
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4193623
• LogD (pH = 7.4): -0.27092344
• Log P: -0.09262486
• Molar Refractivity: 97.6028 cm^3
• Polarizability: 37.44725 Å^3
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.13
• LOG S: -2.11
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 5