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

• ChemBase ID: 331116
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3c(c4occc4)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccnn1C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H30N4O3/c1-28-22(9-13-27-28)24(30)26-17-20-8-10-25(32-20)11-14-29(15-12-25)18-19-5-2-3-6-21(19)23-7-4-16-31-23/h2-7,9,13,16,20H,8,10-12,14-15,17-18H2,1H3,(H,26,30)
• InChIKey: NBJDCMHXKJJFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpyrazole-3-carboxamide
• Synonyms: N-({8-[2-(2-furyl)benzyl]-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): -0.6064857
• LogD (pH = 7.4): 1.1570737
• Log P: 2.1965322
• Molar Refractivity: 134.5491 cm^3
• Polarizability: 48.32047 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -5.87
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6