3-(pentan-2-yl)-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 723021
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H24N4O3/c1-3-4-12(2)20-11-16(23-15(20)22)6-9-19(10-7-16)14(21)13-5-8-17-18-13/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,17,18)
• InChIKey: PLKCNLALNWCJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-(1H-pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.321789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3269736
• LogD (pH = 7.4): 1.3264661
• Log P: 1.326982
• Molar Refractivity: 85.8041 cm^3
• Polarizability: 32.584312 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.98
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4