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

• ChemBase ID: 835226
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)Nc1cc(C#N)ccc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Nc2cccc(c2)C#N)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-28-13-3-10-25-16-21(7-6-19(25)26)8-11-24(12-9-21)20(27)23-18-5-2-4-17(14-18)15-22/h2,4-5,14H,3,6-13,16H2,1H3,(H,23,27)
• InChIKey: YDSSRFCRTPLXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0596695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0783862
• LogD (pH = 7.4): 1.0783856
• Log P: 1.0783865
• Molar Refractivity: 108.1837 cm^3
• Polarizability: 40.734585 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.5
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 5