N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 670064
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3cc(cc(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2cccnc2)cc(c1)OC
• InChI: InChI=1S/C24H31N3O4/c1-29-21-12-18(13-22(14-21)30-2)17-27-10-7-24(8-11-27)6-5-20(31-24)16-26-23(28)19-4-3-9-25-15-19/h3-4,9,12-15,20H,5-8,10-11,16-17H2,1-2H3,(H,26,28)
• InChIKey: DGGFRAUEOWUJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-{[8-(3,5-dimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1725134
• LogD (pH = 7.4): 0.59939134
• Log P: 1.6081842
• Molar Refractivity: 119.0106 cm^3
• Polarizability: 46.071865 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.53
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5