2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 543869
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-27-20(13-17(2)24-27)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-18-5-7-19(23)8-6-18/h5-8,13H,3-4,9-12,14-16H2,1-2H3
• InChIKey: TXQSNCUHUTXOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2-ethyl-5-methylpyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14166716
• LogD (pH = 7.4): 1.632322
• Log P: 2.522235
• Molar Refractivity: 120.6614 cm^3
• Polarizability: 41.233982 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -5.02
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3