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

• ChemBase ID: 522485
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1n(ccn1)CC)CCCc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-24-11-9-22-19(24)14-23-12-17-18(13-23)27-20(26)25(17)10-3-4-15-5-7-16(21)8-6-15/h5-9,11,17-18H,2-4,10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: UBRALCJVWWANRU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(1-ethylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)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): 2.069863
• LogD (pH = 7.4): 2.6697495
• Log P: 2.6915421
• Molar Refractivity: 100.0291 cm^3
• Polarizability: 38.563667 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: 2.81
• LOG S: -1.27
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6