7-methyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 695226
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cnc(n3cnnc3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c1-21-7-2-5-17(16(21)25)6-8-22(10-17)15(24)13-3-4-14(18-9-13)23-11-19-20-12-23/h3-4,9,11-12H,2,5-8,10H2,1H3
• InChIKey: YJARKSRWMZENME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.59776413
• LogD (pH = 7.4): -0.59735996
• Log P: -0.59735477
• Molar Refractivity: 103.8639 cm^3
• Polarizability: 34.188114 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.56
• LOG S: -1.66
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2