N-(3-cyanophenyl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 380751
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Nc2cccc(c2)C#N)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-27-11-10-23-14-20(8-6-18(23)25)7-3-9-24(15-20)19(26)22-17-5-2-4-16(12-17)13-21/h2,4-5,12H,3,6-11,14-15H2,1H3,(H,22,26)
• InChIKey: UYPPCIBHRASTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(3-cyanophenyl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.174334
• LogD (pH = 7.4): 1.1743333
• Log P: 1.1743343
• Molar Refractivity: 103.1643 cm^3
• Polarizability: 38.89822 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.32
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 4