2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 750447
• Molecular Formular: C21H29FN4
• Molecular Mass: 356.4801632
• Monoisotopic Mass: 356.23762517
• SMILES: c1(n(ccn1)CC)CN1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN4/c1-2-26-13-10-23-20(26)15-25-12-9-21(17-25)8-5-11-24(16-21)14-18-6-3-4-7-19(18)22/h3-4,6-7,10,13H,2,5,8-9,11-12,14-17H2,1H3
• InChIKey: XHFQPTPHBSTGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9643195
• LogD (pH = 7.4): 1.50106
• Log P: 2.8647804
• Molar Refractivity: 104.1384 cm^3
• Polarizability: 39.994335 Å^3
• Polar Surface Area: 24.3 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: 3.33
• LOG S: -2.35
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4