7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 336792
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H24F2N4O/c1-14-16(10-23-24-14)19(27)26-9-7-20(13-26)6-3-8-25(12-20)11-15-4-2-5-17(21)18(15)22/h2,4-5,10H,3,6-9,11-13H2,1H3,(H,23,24)
• InChIKey: FQMSLQYMOYXZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.02
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.75

JChem

• Molar Refractivity: 101.0357 cm^3
• Polarizability: 37.347393 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.731211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4208576
• LogD (pH = 7.4): 1.9893093
• Log P: 2.2644517