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

• ChemBase ID: 451239
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-2-26-14-18(12-23-26)20(27)25-11-9-21(16-25)8-5-10-24(15-21)13-17-6-3-4-7-19(17)22/h3-4,6-7,12,14H,2,5,8-11,13,15-16H2,1H3
• InChIKey: KIDAFCKSOJYZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.014158879
• LogD (pH = 7.4): 1.7770858
• Log P: 2.4708636
• Molar Refractivity: 116.1924 cm^3
• Polarizability: 39.473145 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: 2.83
• LOG S: -3.69
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3