3-{2,7-diazaspiro[4.5]decan-2-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 565431
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)CC(=O)Nc2cc(cc(c2)C)C)CC2(CC1)CNCCC2
• Canonical SMILES: O=C(CC(=O)N1CCC2(C1)CCCNC2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-14-8-15(2)10-16(9-14)21-17(23)11-18(24)22-7-5-19(13-22)4-3-6-20-12-19/h8-10,20H,3-7,11-13H2,1-2H3,(H,21,23)
• InChIKey: GMGKCLAEJXFBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decan-2-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decan-2-yl}-N-(3,5-dimethylphenyl)-3-oxopropanamide
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-2-yl)-N-(3,5-dimethylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2891929
• LogD (pH = 7.4): -0.6743976
• Log P: 1.9351712
• Molar Refractivity: 96.45 cm^3
• Polarizability: 36.58778 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: 2.18
• LOG S: -3.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3