5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 825728
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cnc(C#N)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H22N4O3/c1-25-10-9-21-7-2-5-18(17(21)24)6-8-22(13-18)16(23)14-3-4-15(11-19)20-12-14/h3-4,12H,2,5-10,13H2,1H3
• InChIKey: JPBAFSWLNQDGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.20044585
• Log P: 0.20044586
• Molar Refractivity: 91.7789 cm^3
• Polarizability: 34.852722 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20044512

供应商提供(Chembridge)

• Log P: -0.65
• LOG S: -2.72
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0