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

• ChemBase ID: 579598
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)c1nccnc1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)c1nccnc1
• InChI: InChI=1S/C16H17N5O2/c22-16-21(8-4-12-3-1-2-5-18-12)13-10-20(11-14(13)23-16)15-9-17-6-7-19-15/h1-3,5-7,9,13-14H,4,8,10-11H2/t13-,14+/m0/s1
• InChIKey: HOIZXWAEHVUASU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.662957
• LogD (pH = 7.4): 0.70641655
• Log P: 0.7070019
• Molar Refractivity: 82.4355 cm^3
• Polarizability: 31.73749 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -2.53