5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 502342
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(nc2)C#N)CCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-26-10-9-22-13-19(7-5-17(22)24)6-2-8-23(14-19)18(25)15-3-4-16(11-20)21-12-15/h3-4,12H,2,5-10,13-14H2,1H3
• InChIKey: ATUXKETZWRILDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28898695
• LogD (pH = 7.4): 0.2889876
• Log P: 0.28898764
• Molar Refractivity: 96.1741 cm^3
• Polarizability: 36.68567 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.39
• LOG S: -3.04
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4