8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 791308
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-23-15(4)16(11-20-23)18(25)21-8-6-19(7-9-21)10-17(24)22(13-19)12-14(2)3/h11,14H,5-10,12-13H2,1-4H3
• InChIKey: PMZYLVIZULHQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1-ethyl-5-methylpyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93970054
• LogD (pH = 7.4): 0.9397449
• Log P: 0.9397454
• Molar Refractivity: 110.0368 cm^3
• Polarizability: 37.20665 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.73
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4