7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 321245
• Molecular Formular: C20H27F3N2O
• Molecular Mass: 368.4363896
• Monoisotopic Mass: 368.20754815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O/c1-16-5-2-6-17(13-16)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3
• InChIKey: UKOFPHHLIQIQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methylbenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50877935
• LogD (pH = 7.4): 1.793524
• Log P: 3.8940337
• Molar Refractivity: 96.9117 cm^3
• Polarizability: 36.469124 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -4.12
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5