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

• ChemBase ID: 736024
• Molecular Formular: C18H23F3N2O2
• Molecular Mass: 356.3826296
• Monoisotopic Mass: 356.17116265
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1ccccc1C(F)(F)F)O)CCNCC2
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)14-4-2-1-3-13(14)15(24)11-23-12-17(6-5-16(23)25)7-9-22-10-8-17/h1-4,15,22,24H,5-12H2
• InChIKey: OZHMUTJBCNTRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5563515
• LogD (pH = 7.4): -0.8689806
• Log P: 1.6636516
• Molar Refractivity: 88.4043 cm^3
• Polarizability: 33.55178 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.43
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4