7-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 748073
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H20N4O3/c19-12(4-1-3-11-7-16-17-8-11)18-6-2-5-14(10-18)9-15-13(20)21-14/h7-8H,1-6,9-10H2,(H,15,20)(H,16,17)
• InChIKey: OOIAVLRUULPKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30354318
• LogD (pH = 7.4): 0.30368406
• Log P: 0.30368719
• Molar Refractivity: 76.0196 cm^3
• Polarizability: 29.121605 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.84
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4