N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 705656
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Nc2ccc(cc2C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-4-22-14-20(8-7-18(22)24)9-11-23(12-10-20)19(25)21-17-6-5-15(2)13-16(17)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
• InChIKey: MFXMRXOBESMTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2,4-dimethylphenyl)-2-ethyl-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): 2.5929568
• LogD (pH = 7.4): 2.5929568
• Log P: 2.5929568
• Molar Refractivity: 101.3842 cm^3
• Polarizability: 38.038525 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.89
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2