7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 404101
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H24N4O2/c1-15-4-2-5-16(10-15)13-23-8-3-6-20(19(23)26)7-9-24(14-20)18(25)17-11-21-22-12-17/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,21,22)
• InChIKey: XVOMQCIMRSPQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methylbenzyl)-2-(1H-pyrazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.765192
• LogD (pH = 7.4): 1.7640706
• Log P: 1.7652258
• Molar Refractivity: 100.8839 cm^3
• Polarizability: 37.664356 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.83
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3