8-(3-fluoropyridine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 704121
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: C(=O)(c1c(F)cncc1)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C18H24FN3O2/c1-13(2)11-22-12-18(9-16(22)23)4-7-21(8-5-18)17(24)14-3-6-20-10-15(14)19/h3,6,10,13H,4-5,7-9,11-12H2,1-2H3
• InChIKey: IGCJDPTZXIYEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-fluoropyridine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(3-fluoropyridine-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(3-fluoroisonicotinoyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Log P: 0.8805456
• Molar Refractivity: 89.2946 cm^3
• Polarizability: 33.824543 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.880516
• LogD (pH = 7.4): 0.88054526

供应商提供(Chembridge)

• Log P: 0.18
• LOG S: -3.1
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0