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

• ChemBase ID: 565944
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C24H29N3O3/c1-17-6-7-19(15-18(17)2)23(29)27-13-10-24(11-14-27)9-8-20(30-24)16-26-22(28)21-5-3-4-12-25-21/h3-7,12,15,20H,8-11,13-14,16H2,1-2H3,(H,26,28)
• InChIKey: PPANKGLIUKONRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.692798
• LogD (pH = 7.4): 2.6928153
• Log P: 2.6928155
• Molar Refractivity: 116.1237 cm^3
• Polarizability: 44.03687 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -6.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4