2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 787240
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)Nc1cc(ccc1)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Nc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-17-5-3-6-18(15-17)22-20(26)23-12-9-21(10-13-23)8-7-19(25)24(16-21)11-4-14-27-2/h3,5-6,15H,4,7-14,16H2,1-2H3,(H,22,26)
• InChIKey: SOMLSELMWREOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7357115
• LogD (pH = 7.4): 1.7357113
• Log P: 1.7357117
• Molar Refractivity: 107.5033 cm^3
• Polarizability: 40.656 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5