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

• ChemBase ID: 525324
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc[nH]c1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccc(cc1)F)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H19FN4O2/c18-13-3-1-12(2-4-13)5-6-22-15-9-21(8-14-7-19-11-20-14)10-16(15)24-17(22)23/h1-4,7,11,15-16H,5-6,8-10H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: DYBZFPQHCPOKMG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91503346
• LogD (pH = 7.4): 1.6379306
• Log P: 1.6747949
• Molar Refractivity: 85.9336 cm^3
• Polarizability: 33.141594 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.61
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5