7-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 330740
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC2(C1)CNC(=O)O2)C
• InChI: InChI=1S/C16H24N4O4/c1-3-23-8-7-20-13(9-12(2)18-20)14(21)19-6-4-5-16(11-19)10-17-15(22)24-16/h9H,3-8,10-11H2,1-2H3,(H,17,22)
• InChIKey: DLSCZDICOIJRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08084173
• LogD (pH = 7.4): -0.08073933
• Log P: -0.08073572
• Molar Refractivity: 98.2433 cm^3
• Polarizability: 33.164196 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.38
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5