6-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile

• ChemBase ID: 336240
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2cccc(n2)C#N)CCC1=O
• InChI: InChI=1S/C19H26N4O2/c1-25-12-4-11-23-15-19(9-7-18(23)24)8-3-10-22(14-19)17-6-2-5-16(13-20)21-17/h2,5-6H,3-4,7-12,14-15H2,1H3
• InChIKey: WQMBKTYHIZMJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile
• Synonyms: 6-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7531517
• LogD (pH = 7.4): 1.7534525
• Log P: 1.7534564
• Molar Refractivity: 96.9098 cm^3
• Polarizability: 36.799328 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.03
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5