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

• ChemBase ID: 555743
• Molecular Formular: C18H21F5N2O
• Molecular Mass: 376.364156
• Monoisotopic Mass: 376.1574044
• SMILES: N1(C(=O)CC(F)(F)F)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CC(F)(F)F
• InChI: InChI=1S/C18H21F5N2O/c19-14-4-1-3-13(16(14)20)10-24-7-2-5-17(11-24)6-8-25(12-17)15(26)9-18(21,22)23/h1,3-4H,2,5-12H2
• InChIKey: JYZYFSHQKLQRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.865542
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1374416
• LogD (pH = 7.4): 2.7347095
• Log P: 3.039686
• Molar Refractivity: 87.6457 cm^3
• Polarizability: 32.493866 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -3.59
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3