2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 400922
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-2-26-14-17(12-23-26)13-24-11-9-21(16-24)8-5-10-25(20(21)27)15-18-6-3-4-7-19(18)22/h3-4,6-7,12,14H,2,5,8-11,13,15-16H2,1H3
• InChIKey: VPNZFZHCCVXMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63518494
• LogD (pH = 7.4): 0.9976167
• Log P: 2.5183947
• Molar Refractivity: 115.6946 cm^3
• Polarizability: 39.677654 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: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.18
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4