2-(2-methylpropyl)-8-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 408871
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n1(c2ncc(C(=O)N3CCC4(CN(C(=O)C4)CC(C)C)CC3)cc2)cnnc1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C20H26N6O2/c1-15(2)11-25-12-20(9-18(25)27)5-7-24(8-6-20)19(28)16-3-4-17(21-10-16)26-13-22-23-14-26/h3-4,10,13-15H,5-9,11-12H2,1-2H3
• InChIKey: HDMGTTKYMRKDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-8-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13460399
• LogD (pH = 7.4): 0.13500887
• Log P: 0.13501403
• Molar Refractivity: 117.5563 cm^3
• Polarizability: 39.68696 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.24
• LOG S: -3.09
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4