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

• ChemBase ID: 598784
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c([nH]cn3)ncn1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H18N6O3/c1-26-13-5-3-2-4-11(13)6-24-12-7-23(8-14(12)27-18(24)25)17-15-16(20-9-19-15)21-10-22-17/h2-5,9-10,12,14H,6-8H2,1H3,(H,19,20,21,22)/t12-,14+/m0/s1
• InChIKey: OWMVJCPTKRSYFZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.732186
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5178443
• LogD (pH = 7.4): 1.6089569
• Log P: 1.6140732
• Molar Refractivity: 96.7196 cm^3
• Polarizability: 36.98648 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4