1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 829916
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CCc1nnc([nH]1)C
• InChI: InChI=1S/C21H28FN5O/c1-16-23-19(25-24-16)7-8-20(28)27-12-10-21(15-27)9-4-11-26(14-21)13-17-5-2-3-6-18(17)22/h2-3,5-6H,4,7-15H2,1H3,(H,23,24,25)
• InChIKey: XBIVRRVLFBBMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 7-(2-fluorobenzyl)-2-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.495001
• LogD (pH = 7.4): 0.25655875
• Log P: 1.0206832
• Molar Refractivity: 108.2299 cm^3
• Polarizability: 40.664665 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -3.74
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5