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

• ChemBase ID: 400560
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C#N)cc1)CC2)C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)23-14-20(8-7-18(23)24)9-11-22(12-10-20)19(25)17-5-3-16(13-21)4-6-17/h3-6,15H,7-12,14H2,1-2H3
• InChIKey: SWRGUBMRROUVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7852603
• LogD (pH = 7.4): 1.7852608
• Log P: 1.7852608
• Molar Refractivity: 96.9809 cm^3
• Polarizability: 36.84209 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.17
• LOG S: -2.94
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2