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

• ChemBase ID: 375930
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(ncc1)SC)C2)CCN1CCCCC1
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCN1CCCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-25-16-18-6-5-15(19-16)21-11-13-14(12-21)24-17(23)22(13)10-9-20-7-3-2-4-8-20/h5-6,13-14H,2-4,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: JSIWKMLBALATIY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5726927
• LogD (pH = 7.4): 1.6050272
• Log P: 2.5695648
• Molar Refractivity: 99.6467 cm^3
• Polarizability: 37.959408 Å^3
• Polar Surface Area: 61.8 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: 2.23
• LOG S: -2.69
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4