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

• ChemBase ID: 505873
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)Cc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O/c24-15-19-6-8-21(9-7-19)16-25-12-10-23(11-13-25)14-22(27)26(18-23)17-20-4-2-1-3-5-20/h1-9H,10-14,16-18H2
• InChIKey: MVXDJYBSNMETOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• Synonyms: 4-[(2-benzyl-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): 0.08267939
• LogD (pH = 7.4): 1.8383932
• Log P: 2.9351866
• Molar Refractivity: 107.496 cm^3
• Polarizability: 41.458324 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: 2.81
• LOG S: -4.49
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4