4-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile

• ChemBase ID: 731523
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)C2(C#N)CCOCC2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-20-8-5-18(4-3-15(20)23)14-22(10-9-21(18)2)16(24)17(13-19)6-11-25-12-7-17/h3-12,14H2,1-2H3
• InChIKey: DVIXOFKOASDICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile
• IUPAC Traditional name: 4-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}oxane-4-carbonitrile
• Synonyms: 4-[(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.009332
• LogD (pH = 7.4): -1.3617802
• Log P: -0.9931177
• Molar Refractivity: 93.8684 cm^3
• Polarizability: 36.219257 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.31
• LOG S: -3.05
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1