4-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]oxane-4-carbonitrile

• ChemBase ID: 586776
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(C#N)CCOCC1)CC2)Cc1cnccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c23-16-22(7-12-29-13-8-22)20(28)25-10-5-21(6-11-25)4-3-19(27)26(17-21)15-18-2-1-9-24-14-18/h1-2,9,14H,3-8,10-13,15,17H2
• InChIKey: OUOLDMDFPLZILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]oxane-4-carbonitrile
• Synonyms: 4-{[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.037205037
• LogD (pH = 7.4): 0.03405975
• Log P: 0.0350694
• Molar Refractivity: 107.8253 cm^3
• Polarizability: 41.52793 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.19
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 3