4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 547325
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(c(ncc1)OC)C#N)CCC2)C1CCCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-17(13-22)18(8-11-23-20)24-12-4-9-21(14-24)10-7-19(26)25(15-21)16-5-2-3-6-16/h8,11,16H,2-7,9-10,12,14-15H2,1H3
• InChIKey: CFGMWDLPKYUTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5496075
• LogD (pH = 7.4): 2.5516267
• Log P: 2.5516524
• Molar Refractivity: 104.2493 cm^3
• Polarizability: 39.73458 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -5.14
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3