2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 411223
• Molecular Formular: C22H25ClFN3O2
• Molecular Mass: 417.9042032
• Monoisotopic Mass: 417.16193296
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ncccc4)CC3)CC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H25ClFN3O2/c23-20-13-16(24)4-5-19(20)21(28)26-14-18-6-7-22(29-18)8-11-27(12-9-22)15-17-3-1-2-10-25-17/h1-5,10,13,18H,6-9,11-12,14-15H2,(H,26,28)
• InChIKey: VSGURLKEPPHHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 2-chloro-4-fluoro-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1788537
• LogD (pH = 7.4): 1.9529008
• Log P: 2.7517452
• Molar Refractivity: 110.5832 cm^3
• Polarizability: 42.609673 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -5.63
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5