N-({8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 317076
• Molecular Formular: C21H26F2N4O2
• Molecular Mass: 404.4535464
• Monoisotopic Mass: 404.20238253
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3c(ccc(c3)F)F)CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C)F
• InChI: InChI=1S/C21H26F2N4O2/c1-26-19(5-9-25-26)20(28)24-13-17-4-6-21(29-17)7-10-27(11-8-21)14-15-12-16(22)2-3-18(15)23/h2-3,5,9,12,17H,4,6-8,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: RKOZSVQKOGJODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[8-(2,5-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94282454
• LogD (pH = 7.4): 0.8289767
• Log P: 1.7744642
• Molar Refractivity: 117.4548 cm^3
• Polarizability: 39.914124 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -5.49
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5