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

• ChemBase ID: 321155
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)cn(nc1)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-16-19(15-23-24)21(28)25-12-9-22(10-13-25)14-20(27)26(17-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,15-16H,5,8-14,17H2,1H3
• InChIKey: WRRBTZBTARMLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5967618
• LogD (pH = 7.4): 1.5967758
• Log P: 1.596776
• Molar Refractivity: 120.3629 cm^3
• Polarizability: 41.34125 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -3.17
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5