1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 700560
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C21H28FN5O/c22-19-6-2-1-5-18(19)13-25-10-4-8-21(14-25)9-12-26(15-21)20(28)7-3-11-27-17-23-16-24-27/h1-2,5-6,16-17H,3-4,7-15H2
• InChIKey: RLNOJQGGQHWGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 7-(2-fluorobenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7410586
• LogD (pH = 7.4): 1.0280442
• Log P: 1.7736104
• Molar Refractivity: 118.9007 cm^3
• Polarizability: 40.73212 Å^3
• Polar Surface Area: 54.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.45
• Polar Surface Area: 54.26 Å^2