3-(pentan-2-yl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 482167
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCc1c[nH]nc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-5-15(2)23-14-19(26-18(23)25)8-10-22(11-9-19)17(24)7-4-6-16-12-20-21-13-16/h12-13,15H,3-11,14H2,1-2H3,(H,20,21)
• InChIKey: MVJOWTDCDSVLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8102905
• LogD (pH = 7.4): 1.8104324
• Log P: 1.8104343
• Molar Refractivity: 99.4295 cm^3
• Polarizability: 38.282116 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.09
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7