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

• ChemBase ID: 349116
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)6-7-16-22-18(26)19(23-16)8-10-24(11-9-19)17(25)5-3-4-15-12-20-21-13-15/h12-14H,3-11H2,1-2H3,(H,20,21)(H,22,23,26)
• InChIKey: UXDLLZHBFYONFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2694362
• LogD (pH = 7.4): 1.2820241
• Log P: 1.2821876
• Molar Refractivity: 100.1774 cm^3
• Polarizability: 38.30618 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.58
• LOG S: -1.78
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7