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

• ChemBase ID: 663456
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(C#N)cccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C20H27N3O2/c1-25-12-4-9-23-16-20(13-19(23)24)7-10-22(11-8-20)15-18-6-3-2-5-17(18)14-21/h2-3,5-6H,4,7-13,15-16H2,1H3
• InChIKey: GEUKAVDYQQQSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9380683
• LogD (pH = 7.4): 0.7613331
• Log P: 1.2236977
• Molar Refractivity: 98.7923 cm^3
• Polarizability: 38.06415 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.14
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 6