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

• ChemBase ID: 392847
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c4c(ccc3O)cccc4)CC2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-18-15-23(29(2)28-18)25(32)27-16-20-9-10-26(33-20)11-13-30(14-12-26)17-22-21-6-4-3-5-19(21)7-8-24(22)31/h3-8,15,20,31H,9-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: PKLVBDDWSSHIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.095684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0511463
• LogD (pH = 7.4): 0.23732333
• Log P: 0.93805385
• Molar Refractivity: 140.0446 cm^3
• Polarizability: 50.37268 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.71
• LOG S: -6.06
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5