2-(3-methoxypropyl)-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 588263
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)[nH]nc(c1)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H26N4O3/c1-13-10-14(19-18-13)16(23)20-7-4-17(5-8-20)11-15(22)21(12-17)6-3-9-24-2/h10H,3-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: DGZAFKJHYVEDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-(5-methyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9204317
• LogD (pH = 7.4): -0.92175794
• Log P: -0.92024755
• Molar Refractivity: 91.5562 cm^3
• Polarizability: 34.33607 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -2.1
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5