2-butyl-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 593468
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncc(c1)C)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)CCn2ncc(c2)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-3-4-10-22-15-20(9-6-18(22)25)8-5-11-23(16-20)19(26)7-12-24-14-17(2)13-21-24/h13-14H,3-12,15-16H2,1-2H3
• InChIKey: UGOTZECOLVSYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[3-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6341592
• LogD (pH = 7.4): 1.634281
• Log P: 1.6342826
• Molar Refractivity: 113.2839 cm^3
• Polarizability: 39.332138 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.85
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6