4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 607936
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: n1c(oc(n1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-24-9-10-25(13-19(24)6-5-16(26)21-8-7-19)12-17-22-23-18(27-17)14-3-2-4-15(20)11-14/h2-4,11H,5-10,12-13H2,1H3,(H,21,26)
• InChIKey: AHYMQPPOFXMWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6411119
• LogD (pH = 7.4): -0.89932746
• Log P: 0.2762018
• Molar Refractivity: 110.9355 cm^3
• Polarizability: 38.464645 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -3.04
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3