8-(cyclopropylmethyl)-N-(2,6-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 625225
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H31N3O2/c1-16-5-3-6-17(2)20(16)23-21(27)24-12-4-10-22(14-24)11-9-19(26)25(15-22)13-18-7-8-18/h3,5-6,18H,4,7-15H2,1-2H3,(H,23,27)
• InChIKey: PICOWOYAQIMLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(cyclopropylmethyl)-N-(2,6-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-(cyclopropylmethyl)-N-(2,6-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-(cyclopropylmethyl)-N-(2,6-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1726332
• LogD (pH = 7.4): 3.1726334
• Log P: 3.1726336
• Molar Refractivity: 108.4236 cm^3
• Polarizability: 40.99386 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: 3.05
• LOG S: -4.5
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3