2-(3-methylbutyl)-8-[2-(1H-pyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 765706
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)4-5-14-19-16(24)17(20-14)6-10-21(11-7-17)15(23)12-22-9-3-8-18-22/h3,8-9,13H,4-7,10-12H2,1-2H3,(H,19,20,24)
• InChIKey: ZKRZXMCCUWYCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-[2-(1H-pyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-[2-(pyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(3-methylbutyl)-8-(1H-pyrazol-1-ylacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.347192
• LogD (pH = 7.4): 0.3568364
• Log P: 0.35696137
• Molar Refractivity: 100.9684 cm^3
• Polarizability: 34.63567 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -1.91
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5