(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 655277
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1cc(ncn1)OC)C2)CCc1ncccc1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C17H19N5O3/c1-24-16-8-15(19-11-20-16)21-9-13-14(10-21)25-17(23)22(13)7-5-12-4-2-3-6-18-12/h2-4,6,8,11,13-14H,5,7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: RQMFTTVLBIGESF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(6-methoxy-4-pyrimidinyl)-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.525494
• LogD (pH = 7.4): 1.6538374
• Log P: 1.6556227
• Molar Refractivity: 90.1903 cm^3
• Polarizability: 34.2806 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.27
• LOG S: -3.25
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 4