N-(3-phenylpropyl)-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 349520
• Molecular Formular: C25H27F3N2O2
• Molecular Mass: 444.4892896
• Monoisotopic Mass: 444.20246277
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F)NCCCc1ccccc1
• InChI: InChI=1S/C25H27F3N2O2/c26-25(27,28)20-10-8-19(9-11-20)23(32)30-15-12-24(13-16-30)17-21(24)22(31)29-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,29,31)
• InChIKey: PVCMPZLVLVMKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpropyl)-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-phenylpropyl)-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-phenylpropyl)-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2199736
• LogD (pH = 7.4): 4.219974
• Log P: 4.219974
• Molar Refractivity: 117.1944 cm^3
• Polarizability: 43.757717 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -7.25
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6