2-(2-methylpropyl)-4-oxo-N-[2-(propan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase ID: 687729
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1=C(NC(=O)C21CCN(C(=O)Nc1c(C(C)C)cccc1)CC2)CC(C)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)Nc1ccccc1C(C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)13-18-23-19(26)21(24-18)9-11-25(12-10-21)20(27)22-17-8-6-5-7-16(17)15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,22,27)(H,23,24,26)
• InChIKey: ISCDNTANHPFWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-4-oxo-N-[2-(propan-2-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-2-(2-methylpropyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• Synonyms: 2-isobutyl-N-(2-isopropylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9536955
• LogD (pH = 7.4): 2.9625509
• Log P: 2.962666
• Molar Refractivity: 107.2877 cm^3
• Polarizability: 40.685387 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.04
• LOG S: -3.24
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4