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

• ChemBase ID: 573724
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)CC(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C20H27N3O/c1-16(2)13-23-15-20(11-19(23)24)6-8-22(9-7-20)14-18-5-3-4-17(10-18)12-21/h3-5,10,16H,6-9,11,13-15H2,1-2H3
• InChIKey: SCFRRNCXLZXJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile
• Synonyms: 3-[(2-isobutyl-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): -0.3219966
• LogD (pH = 7.4): 1.4447228
• Log P: 2.4550166
• Molar Refractivity: 96.6276 cm^3
• Polarizability: 37.378227 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: 2.57
• LOG S: -4.03
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4