3-(2-ethylbutyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 433766
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC2(OC(=O)N(C2)CC(CC)CC)CC1
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O)CC
• InChI: InChI=1S/C19H30N4O4/c1-4-14(5-2)11-23-12-19(27-18(23)26)6-8-22(9-7-19)16(24)10-15-13(3)20-21-17(15)25/h14H,4-12H2,1-3H3,(H2,20,21,25)
• InChIKey: AYKQNWHQTVSCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylbutyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-ethylbutyl)-8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-ethylbutyl)-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 38.817963 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.918901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3126525
• LogD (pH = 7.4): 0.20711744
• Log P: 0.31420603
• Molar Refractivity: 111.9125 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.51