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

• ChemBase ID: 340381
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2cccc(c2)C#N)CCC1=O
• InChI: InChI=1S/C20H27N3O2/c1-25-12-11-23-16-20(6-5-19(23)24)7-9-22(10-8-20)15-18-4-2-3-17(13-18)14-21/h2-4,13H,5-12,15-16H2,1H3
• InChIKey: QCDYSXJAWTYQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2797539
• LogD (pH = 7.4): 0.4687601
• Log P: 1.6083066
• Molar Refractivity: 98.5279 cm^3
• Polarizability: 38.063824 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.15
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 5