2-(1,3-benzoxazol-2-yl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 505609
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(nc2c(o1)cccc2)N1CC2(C(=O)N(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H22FN3O2/c23-17-8-6-16(7-9-17)14-25-12-3-10-22(20(25)27)11-13-26(15-22)21-24-18-4-1-2-5-19(18)28-21/h1-2,4-9H,3,10-15H2
• InChIKey: NSNIEERTIGIYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(1,3-benzoxazol-2-yl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9312398
• LogD (pH = 7.4): 3.9312434
• Log P: 3.9312434
• Molar Refractivity: 104.0669 cm^3
• Polarizability: 40.526657 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -5.27
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3