4-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile

• ChemBase ID: 688925
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H25N3O/c21-13-16-1-3-17(4-2-16)14-22-11-9-20(10-12-22)8-7-19(24)23(15-20)18-5-6-18/h1-4,18H,5-12,14-15H2
• InChIKey: HQJPDDDSCPHTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• Synonyms: 4-[(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84040433
• LogD (pH = 7.4): 0.8884962
• Log P: 2.1208467
• Molar Refractivity: 94.6956 cm^3
• Polarizability: 36.645935 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.32
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3