2-benzyl-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 692736
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-6-19-18(14-23-24-19)21(28)25-11-9-22(10-12-25)13-20(27)26(16-22)15-17-7-4-3-5-8-17/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H,23,24)
• InChIKey: GGEAISNCOUVKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0161946
• LogD (pH = 7.4): 2.0163064
• Log P: 2.0163448
• Molar Refractivity: 109.6103 cm^3
• Polarizability: 41.339363 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.77
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5