N-[3-(pyridin-4-yl)propyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 526825
• Molecular Formular: C24H26F3N3O2
• Molecular Mass: 445.4773496
• Monoisotopic Mass: 445.19771175
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccccc1C(F)(F)F)NCCCc1ccncc1
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)19-6-2-1-5-18(19)22(32)30-14-9-23(10-15-30)16-20(23)21(31)29-11-3-4-17-7-12-28-13-8-17/h1-2,5-8,12-13,20H,3-4,9-11,14-16H2,(H,29,31)
• InChIKey: TTXGGRITFZNWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-4-yl)propyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-4-yl)propyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[3-(4-pyridinyl)propyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.885601
• LogD (pH = 7.4): 3.0005584
• Log P: 3.0023017
• Molar Refractivity: 115.0375 cm^3
• Polarizability: 42.907295 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -6.0
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6