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

• ChemBase ID: 613860
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnccc1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-18-22(9-6-15-5-1-2-8-20-15)16-12-21(13-17(16)24-18)11-14-4-3-7-19-10-14/h1-5,7-8,10,16-17H,6,9,11-13H2/t16-,17+/m0/s1
• InChIKey: UFXZDXWSKIHDFD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0830114
• LogD (pH = 7.4): 1.1106589
• Log P: 1.1635697
• Molar Refractivity: 88.393 cm^3
• Polarizability: 34.825653 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -1.34
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5