6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 631283
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)11-24-12-20(9-17(24)25)4-6-23(7-5-20)19(27)16-8-15(10-21)18(26)22-14(16)3/h8,13H,4-7,9,11-12H2,1-3H3,(H,22,26)
• InChIKey: PEAHKIKKZUUHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-[(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.875221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22531758
• LogD (pH = 7.4): -0.70730764
• Log P: -0.20946552
• Molar Refractivity: 102.8381 cm^3
• Polarizability: 38.403233 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.64
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3