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

• ChemBase ID: 317146
• Molecular Formular: C22H23F2N3O3
• Molecular Mass: 415.4331264
• Monoisotopic Mass: 415.17074805
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3cc(cc(c3)F)F)CC2)CC1)c1ncccc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H23F2N3O3/c23-16-11-15(12-17(24)13-16)20(28)26-14-18-4-5-22(30-18)6-9-27(10-7-22)21(29)19-3-1-2-8-25-19/h1-3,8,11-13,18H,4-7,9-10,14H2,(H,26,28)
• InChIKey: VRLLUWPUAFSXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3,5-difluoro-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3,5-difluoro-N-{[8-(2-pyridinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9513608
• LogD (pH = 7.4): 1.9513762
• Log P: 1.9513766
• Molar Refractivity: 106.4741 cm^3
• Polarizability: 39.953968 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: 1.92
• LOG S: -6.65
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4