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

• ChemBase ID: 579805
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C#N)cc1)CC2)Cc1cnccc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c24-14-18-3-5-20(6-4-18)22(29)26-12-9-23(10-13-26)8-7-21(28)27(17-23)16-19-2-1-11-25-15-19/h1-6,11,15H,7-10,12-13,16-17H2
• InChIKey: AFDBXWWIEGSPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4464039
• LogD (pH = 7.4): 1.5176688
• Log P: 1.5186784
• Molar Refractivity: 110.2692 cm^3
• Polarizability: 41.85089 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -1.37
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3