3-{2,7-diazaspiro[4.5]decan-7-yl}-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 320114
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-16(15(2)10-14)21-17(23)11-18(24)22-9-3-6-19(13-22)7-8-20-12-19/h4-5,10,20H,3,6-9,11-13H2,1-2H3,(H,21,23)
• InChIKey: ZFQRZKDVNPKRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decan-7-yl}-N-(2,4-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decan-7-yl}-N-(2,4-dimethylphenyl)-3-oxopropanamide
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-7-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.182256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3046187
• LogD (pH = 7.4): -1.1579102
• Log P: 1.9351712
• Molar Refractivity: 96.45 cm^3
• Polarizability: 36.587906 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3