6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 531193
• Molecular Formular: C27H31N5O2
• Molecular Mass: 457.56734
• Monoisotopic Mass: 457.24777526
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1ccc(n3nc(cc3C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C)NCCc1ccccn1
• InChI: InChI=1S/C27H31N5O2/c1-19-17-20(2)32(30-19)23-8-6-21(7-9-23)26(34)31-15-11-27(12-16-31)18-24(27)25(33)29-14-10-22-5-3-4-13-28-22/h3-9,13,17,24H,10-12,14-16,18H2,1-2H3,(H,29,33)
• InChIKey: FJGUXJIQFMZDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0811458
• LogD (pH = 7.4): 2.1258566
• Log P: 2.126458
• Molar Refractivity: 131.9879 cm^3
• Polarizability: 50.622353 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -7.07
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6