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

• ChemBase ID: 461931
• Molecular Formular: C23H25ClFN3O2
• Molecular Mass: 429.9149032
• Monoisotopic Mass: 429.16193296
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1Cl)F)NCCCc1ccncc1
• InChI: InChI=1S/C23H25ClFN3O2/c24-20-14-17(25)3-4-18(20)22(30)28-12-7-23(8-13-28)15-19(23)21(29)27-9-1-2-16-5-10-26-11-6-16/h3-6,10-11,14,19H,1-2,7-9,12-13,15H2,(H,27,29)
• InChIKey: RRFHDAFWHIBNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7544992
• LogD (pH = 7.4): 2.8694565
• Log P: 2.8711998
• Molar Refractivity: 114.085 cm^3
• Polarizability: 43.454117 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -5.94
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6