8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 127981
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: O=C1NCN(C)C21CCN(CC2)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(C)CNC2=O
• InChI: InChI=1S/C18H24FN3O2/c1-21-13-20-17(24)18(21)8-11-22(12-9-18)10-2-3-16(23)14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)
• InChIKey: GRADLHIYNHRBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: KML-010

Database IDs

• PubChem SID: 162222297
• PubChem CID: 10404584
• Wikipedia Title: KML-010

CALCULATED PROPERTIES

• Acid pKa: 11.921472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8044218
• LogD (pH = 7.4): -0.070107564
• Log P: 1.1790137
• Molar Refractivity: 90.6955 cm^3
• Polarizability: 34.954445 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true