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

• ChemBase ID: 541870
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-8-13(2)21-18(20-12)22-10-15-17(11-22)26-19(24)23(15)9-14-6-4-5-7-16(14)25-3/h4-8,15,17H,9-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: GMMFPUZMIJRYCX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2014873
• LogD (pH = 7.4): 2.3059092
• Log P: 2.3074217
• Molar Refractivity: 96.672 cm^3
• Polarizability: 36.832603 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3