8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 714626
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: n1(ncc(c1)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-17(2)13-26-16-22(11-21(26)28)6-8-25(9-7-22)14-18-12-24-27(15-18)20-5-3-4-19(23)10-20/h3-5,10,12,15,17H,6-9,11,13-14,16H2,1-2H3
• InChIKey: IBMMWUYHSQVXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2016433
• LogD (pH = 7.4): 1.9757329
• Log P: 2.827441
• Molar Refractivity: 109.4841 cm^3
• Polarizability: 42.27013 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.63
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5