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

• ChemBase ID: 550471
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1ncccn1)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1ncccn1
• InChI: InChI=1S/C16H23N5O2/c22-16-21(10-9-19-7-2-1-3-8-19)13-11-20(12-14(13)23-16)15-17-5-4-6-18-15/h4-6,13-14H,1-3,7-12H2/t13-,14+/m0/s1
• InChIKey: ILONXYDKEDJHEC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3815895
• LogD (pH = 7.4): 0.3915151
• Log P: 1.3468902
• Molar Refractivity: 86.5743 cm^3
• Polarizability: 33.04888 Å^3
• Polar Surface Area: 61.8 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: 1.03
• LOG S: -1.45
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4