2-(3-methyl-1H-pyrazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 794843
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(cc4)C(C)C)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]nc1C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)19-7-5-18(6-8-19)14-26-11-4-9-23(22(26)29)10-12-27(15-23)21(28)20-13-24-25-17(20)3/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: QLCWHGQMYBLNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-isopropylbenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.627982
• LogD (pH = 7.4): 2.628161
• Log P: 2.6281836
• Molar Refractivity: 114.625 cm^3
• Polarizability: 43.101196 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: 2.78
• LOG S: -5.01
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3