N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 486898
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)Nc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H26N4O2/c1-3-14-6-4-5-7-15(14)20-17(24)22-11-8-18(9-12-22)16(23)19-10-13-21(18)2/h4-7H,3,8-13H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: JUZKPBHLXMMOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.385212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021213992
• LogD (pH = 7.4): 1.1791397
• Log P: 1.2608979
• Molar Refractivity: 95.3587 cm^3
• Polarizability: 35.962803 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.46
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2