2,3-dimethoxy-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 645760
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4ccncc4)CC3)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C24H29N3O5/c1-30-20-5-3-4-19(21(20)31-2)22(28)26-16-18-6-9-24(32-18)10-14-27(15-11-24)23(29)17-7-12-25-13-8-17/h3-5,7-8,12-13,18H,6,9-11,14-16H2,1-2H3,(H,26,28)
• InChIKey: RZXLWVVKILVFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9619098
• LogD (pH = 7.4): 0.96474344
• Log P: 0.96477985
• Molar Refractivity: 119.3397 cm^3
• Polarizability: 45.577187 Å^3
• Polar Surface Area: 89.99 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: 1.08
• LOG S: -5.49
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 4