2-ethyl-9-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 370786
• Molecular Formular: C19H24F4N2O
• Molecular Mass: 372.4002728
• Monoisotopic Mass: 372.18247628
• SMILES: c1(C(F)(F)F)c(CN2CCC3(CN(C(=O)CC3)CC)CC2)cccc1F
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccc(c2C(F)(F)F)F)CCC1=O
• InChI: InChI=1S/C19H24F4N2O/c1-2-25-13-18(7-6-16(25)26)8-10-24(11-9-18)12-14-4-3-5-15(20)17(14)19(21,22)23/h3-5H,2,6-13H2,1H3
• InChIKey: AYQMIXWJDJABTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[3-fluoro-2-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0765303
• LogD (pH = 7.4): 2.7556038
• Log P: 3.1765442
• Molar Refractivity: 92.7015 cm^3
• Polarizability: 34.473442 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: 3.13
• LOG S: -4.59
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4