6-(4-tert-butylbenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 524588
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C27H35N3O2/c1-26(2,3)22-8-6-21(7-9-22)25(32)30-17-12-27(13-18-30)19-23(27)24(31)29-14-4-5-20-10-15-28-16-11-20/h6-11,15-16,23H,4-5,12-14,17-19H2,1-3H3,(H,29,31)
• InChIKey: KAPNUBNCELUUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5528088
• LogD (pH = 7.4): 3.667766
• Log P: 3.6695094
• Molar Refractivity: 127.7297 cm^3
• Polarizability: 49.151478 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: 2.51
• LOG S: -6.57
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7