2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide

• ChemBase ID: 715288
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)C(=O)Nc2c(cc(cc2)C)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-6-7-18(17(2)14-16)22-19(26)20(27)25-11-5-10-24(4)21(15-25)8-12-23(3)13-9-21/h6-7,14H,5,8-13,15H2,1-4H3,(H,22,26)
• InChIKey: VJQNTJLOWFWQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide
• IUPAC Traditional name: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide
• Synonyms: N-(2,4-dimethylphenyl)-2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.56861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6100478
• LogD (pH = 7.4): -0.01658274
• Log P: 1.6954567
• Molar Refractivity: 110.6701 cm^3
• Polarizability: 41.79724 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.91
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2