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

• ChemBase ID: 476355
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(c(c(cc3)OC)C)C)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H36N4O3/c1-17-14-22(28(4)27-17)24(30)26-15-21-8-9-25(32-21)10-12-29(13-11-25)16-20-6-7-23(31-5)19(3)18(20)2/h6-7,14,21H,8-13,15-16H2,1-5H3,(H,26,30)
• InChIKey: JGFRGZBXKXOSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({8-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[8-(4-methoxy-2,3-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3882559
• LogD (pH = 7.4): 1.3626169
• Log P: 2.489602
• Molar Refractivity: 138.1591 cm^3
• Polarizability: 48.317883 Å^3
• Polar Surface Area: 68.62 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: 3.07
• LOG S: -6.24
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5