N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 350438
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3ccc(C#CC(O)(C)C)cc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C27H36N4O3/c1-20-17-24(30(4)29-20)25(32)28-18-23-10-12-27(34-23)13-15-31(16-14-27)19-22-7-5-21(6-8-22)9-11-26(2,3)33/h5-8,17,23,33H,10,12-16,18-19H2,1-4H3,(H,28,32)
• InChIKey: IPYGKWFPXLCAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-({8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.915395
• LogD (pH = 7.4): 0.82023466
• Log P: 2.0240765
• Molar Refractivity: 143.1183 cm^3
• Polarizability: 50.988117 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -7.51
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7