(3aS,6aR)-3-cyclopentyl-5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 523166
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cn(nc1)c1cc(F)ccc1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-15-4-3-7-17(8-15)24-11-14(9-22-24)10-23-12-18-19(13-23)27-20(26)25(18)16-5-1-2-6-16/h3-4,7-9,11,16,18-19H,1-2,5-6,10,12-13H2/t18-,19+/m0/s1
• InChIKey: XWQYJSJKXNXQCN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.199297
• LogD (pH = 7.4): 3.098869
• Log P: 3.1391792
• Molar Refractivity: 98.9083 cm^3
• Polarizability: 38.573654 Å^3
• Polar Surface Area: 50.6 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: 3.6
• LOG S: -3.35
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4