1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one

• ChemBase ID: 317448
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: N1(C(=O)COC)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-11-17(23)22-8-6-18(13-22)5-2-7-21(12-18)10-14-3-4-15(19)16(20)9-14/h3-4,9H,2,5-8,10-13H2,1H3
• InChIKey: VONXXNZPQAWZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethanone
• Synonyms: 7-(3,4-difluorobenzyl)-2-(methoxyacetyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831392
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2732281
• LogD (pH = 7.4): 1.3964833
• Log P: 1.8006016
• Molar Refractivity: 88.5397 cm^3
• Polarizability: 33.771027 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -1.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3