4-({2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase ID: 439285
• Molecular Formular: C23H24ClN3O
• Molecular Mass: 393.90916
• Monoisotopic Mass: 393.16079008
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O/c24-21-7-5-20(6-8-21)16-27-17-23(13-22(27)28)9-11-26(12-10-23)15-19-3-1-18(14-25)2-4-19/h1-8H,9-13,15-17H2
• InChIKey: CBFUFTOVCCCSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• Synonyms: 4-{[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68672407
• LogD (pH = 7.4): 2.442438
• Log P: 3.5392313
• Molar Refractivity: 112.3008 cm^3
• Polarizability: 43.29987 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -5.25
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4