2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 587524
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C17H20N4O2S/c1-20-13(14-4-2-9-24-14)10-12(19-20)15(22)21-8-6-17(11-21)5-3-7-18-16(17)23/h2,4,9-10H,3,5-8,11H2,1H3,(H,18,23)
• InChIKey: RRYLDKUZNBNEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1575555
• LogD (pH = 7.4): 1.157556
• Log P: 1.1575562
• Molar Refractivity: 103.081 cm^3
• Polarizability: 35.84741 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.07
• LOG S: -2.11
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2