3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 716801
• Molecular Formular: C18H22F4N2O
• Molecular Mass: 358.3736928
• Monoisotopic Mass: 358.16682621
• SMILES: C(c1cc(c(CN2CCC3(CC2)CCC(=O)NCC3)cc1)F)(F)(F)F
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c19-15-11-14(18(20,21)22)2-1-13(15)12-24-9-6-17(7-10-24)4-3-16(25)23-8-5-17/h1-2,11H,3-10,12H2,(H,23,25)
• InChIKey: XEQSKLMTADZUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[2-fluoro-4-(trifluoromethyl)benzyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05427873
• LogD (pH = 7.4): 1.8137832
• Log P: 2.8847215
• Molar Refractivity: 87.8112 cm^3
• Polarizability: 32.657787 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.59
• LOG S: -3.17
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3