3-(pentan-2-yl)-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 360010
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(nc1)CC=C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnn(c1)CC=C)C
• InChI: InChI=1S/C19H30N4O2/c1-4-6-16(3)23-15-19(25-18(23)24)7-10-21(11-8-19)13-17-12-20-22(14-17)9-5-2/h5,12,14,16H,2,4,6-11,13,15H2,1,3H3
• InChIKey: PROVWNGBKDKIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(1-allyl-1H-pyrazol-4-yl)methyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14248233
• LogD (pH = 7.4): 1.8778708
• Log P: 2.439462
• Molar Refractivity: 110.2257 cm^3
• Polarizability: 38.326138 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.03
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7