2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 317406
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-31-23-11-10-22(25(28-23)32-2)24(30)27-19-21-12-13-26(33-21)14-17-29(18-15-26)16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,21H,6,9,12-19H2,1-2H3,(H,27,30)
• InChIKey: DIMFAXRUGPJEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• Synonyms: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.298082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12191255
• LogD (pH = 7.4): 1.3267491
• Log P: 3.5303292
• Molar Refractivity: 128.9936 cm^3
• Polarizability: 49.69001 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -6.38
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7