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

• ChemBase ID: 397311
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCCn1nccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)CCCn1cccn1
• InChI: InChI=1S/C19H23FN4O2/c20-16-5-3-15(4-6-16)7-12-24-17-13-22(14-18(17)26-19(24)25)9-2-11-23-10-1-8-21-23/h1,3-6,8,10,17-18H,2,7,9,11-14H2/t17-,18+/m0/s1
• InChIKey: WBUFBAXBMFUEBL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19819985
• LogD (pH = 7.4): 1.8697194
• Log P: 2.2768607
• Molar Refractivity: 106.7462 cm^3
• Polarizability: 36.726025 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -2.95
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7