2-(3-methylbutyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 694024
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)c2n[nH]cc2)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2cc[nH]n2)CCC1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)6-11-21-12-18(8-4-16(21)23)7-3-10-22(13-18)17(24)15-5-9-19-20-15/h5,9,14H,3-4,6-8,10-13H2,1-2H3,(H,19,20)
• InChIKey: MBACUKGOAGFEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6126328
• LogD (pH = 7.4): 1.6121235
• Log P: 1.6126415
• Molar Refractivity: 93.6755 cm^3
• Polarizability: 35.52998 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.14
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4