2-amino-8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 378926
• Molecular Formular: C18H18FN5O4
• Molecular Mass: 387.3650232
• Monoisotopic Mass: 387.1342823
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC2(CC1)N=C(NC2=O)N
• InChI: InChI=1S/C18H18FN5O4/c19-11-2-1-3-12(8-11)27-10-14-21-13(9-28-14)15(25)24-6-4-18(5-7-24)16(26)22-17(20)23-18/h1-3,8-9H,4-7,10H2,(H3,20,22,23,26)
• InChIKey: AGMONQSAWNPFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15938494
• LogD (pH = 7.4): 0.062326748
• Log P: 0.066041715
• Molar Refractivity: 94.6145 cm^3
• Polarizability: 35.65095 Å^3
• Polar Surface Area: 123.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.97
• LOG S: -2.51
• Polar Surface Area: 123.05 Å^2
• Rotatable Bonds: 4