4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one

• ChemBase ID: 564997
• Molecular Formular: C21H29F3N2O
• Molecular Mass: 382.4629696
• Monoisotopic Mass: 382.22319822
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N2O/c22-21(23,24)11-9-19(27)26-15-12-20(17-26)10-5-14-25(16-20)13-4-8-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: ISXIGQNLIHSYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• Synonyms: 7-(3-phenylpropyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38944882
• LogD (pH = 7.4): 1.7220798
• Log P: 3.7578151
• Molar Refractivity: 101.0207 cm^3
• Polarizability: 38.301296 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -4.41
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6