N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 347802
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: n1(nccc1)c1cc(C(=O)NCC2OC3(CCN(C(=O)CC(C)C)CC3)CC2)ccc1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C24H32N4O3/c1-18(2)15-22(29)27-13-9-24(10-14-27)8-7-21(31-24)17-25-23(30)19-5-3-6-20(16-19)28-12-4-11-26-28/h3-6,11-12,16,18,21H,7-10,13-15,17H2,1-2H3,(H,25,30)
• InChIKey: IBKRTOYHGXNDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(pyrazol-1-yl)benzamide
• Synonyms: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.161505
• LogD (pH = 7.4): 2.1615617
• Log P: 2.1615624
• Molar Refractivity: 120.0379 cm^3
• Polarizability: 46.46427 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -6.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5