8-(1-benzyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 831388
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-17(16-11-21-23(13-16)12-15-5-2-1-3-6-15)22-9-4-7-19(8-10-22)14-20-18(25)26-19/h1-3,5-6,11,13H,4,7-10,12,14H2,(H,20,25)
• InChIKey: BPDGTRVPMHBOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(1-benzylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.545792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3424817
• LogD (pH = 7.4): 1.3424906
• Log P: 1.3424934
• Molar Refractivity: 107.4602 cm^3
• Polarizability: 36.538857 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: 0.82
• LOG S: -2.48
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3