4-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile

• ChemBase ID: 758795
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C#N)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)CCC1=O
• InChI: InChI=1S/C20H25N3O3/c1-26-13-12-23-15-20(7-6-18(23)24)8-10-22(11-9-20)19(25)17-4-2-16(14-21)3-5-17/h2-5H,6-13,15H2,1H3
• InChIKey: XRLCTIRRGFOBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile
• Synonyms: 4-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.964902
• LogD (pH = 7.4): 0.9649023
• Log P: 0.9649023
• Molar Refractivity: 98.857 cm^3
• Polarizability: 37.54972 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -3.62
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4