7-[(3,4-difluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 828866
• Molecular Formular: C21H28F2N2O2
• Molecular Mass: 378.4560264
• Monoisotopic Mass: 378.21188459
• SMILES: N1(C(=O)C2CCOCC2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C1CCOCC1
• InChI: InChI=1S/C21H28F2N2O2/c22-18-3-2-16(12-19(18)23)13-24-8-1-6-21(14-24)7-9-25(15-21)20(26)17-4-10-27-11-5-17/h2-3,12,17H,1,4-11,13-15H2
• InChIKey: KNKWWRDQFPFPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32189766
• LogD (pH = 7.4): 1.9916103
• Log P: 2.3957288
• Molar Refractivity: 100.837 cm^3
• Polarizability: 38.548267 Å^3
• Polar Surface Area: 32.78 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: 1.63
• LOG S: -3.1
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3