7-(1-benzyl-1H-pyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 693358
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-16(21-8-4-7-18(13-21)12-19-17(24)25-18)15-9-20-22(11-15)10-14-5-2-1-3-6-14/h1-3,5-6,9,11H,4,7-8,10,12-13H2,(H,19,24)
• InChIKey: BYAHMSPMLLXYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.52756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2825221
• LogD (pH = 7.4): 1.2825307
• Log P: 1.2825336
• Molar Refractivity: 102.5948 cm^3
• Polarizability: 34.704933 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3