N-(2,4-dimethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 830635
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Nc2ccc(cc2C)C)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-4-11-24-15-21(8-7-19(24)25)9-12-23(13-10-21)20(26)22-18-6-5-16(2)14-17(18)3/h4-6,14H,1,7-13,15H2,2-3H3,(H,22,26)
• InChIKey: WRROXUSNOTWSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-allyl-N-(2,4-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9673984
• LogD (pH = 7.4): 2.9673986
• Log P: 2.9673986
• Molar Refractivity: 105.7983 cm^3
• Polarizability: 39.63786 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3