2-ethyl-8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 441674
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c2cc(C(=O)N3CC4(CN(C(=O)CC4)CC)CCC3)ccn2)cnnc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccnc(c2)n2cnnc2)CCC1=O
• InChI: InChI=1S/C19H24N6O2/c1-2-23-11-19(7-4-17(23)26)6-3-9-24(12-19)18(27)15-5-8-20-16(10-15)25-13-21-22-14-25/h5,8,10,13-14H,2-4,6-7,9,11-12H2,1H3
• InChIKey: JVSWXDPJFWRKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15231739
• LogD (pH = 7.4): -0.152009
• Log P: -0.15200506
• Molar Refractivity: 113.0077 cm^3
• Polarizability: 37.853027 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.86
• LOG S: -2.46
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3