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

• ChemBase ID: 664228
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H26N4O2/c26-19(8-4-5-16-14-22-23-15-16)25-11-9-21(10-12-25)13-18(20(27)24-21)17-6-2-1-3-7-17/h1-3,6-7,14-15,18H,4-5,8-13H2,(H,22,23)(H,24,27)
• InChIKey: YXRXEYDQDUCHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3021673
• LogD (pH = 7.4): 1.3023094
• Log P: 1.3023113
• Molar Refractivity: 104.1506 cm^3
• Polarizability: 39.787796 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.68
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5