7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 314060
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-11-14(12-3-5-13(19)6-4-12)21-22-15(11)16(24)23-8-2-7-18(10-23)9-20-17(25)26-18/h3-6H,2,7-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JILSIFMKKRIFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.556655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5049255
• LogD (pH = 7.4): 2.504898
• Log P: 2.5049274
• Molar Refractivity: 97.2539 cm^3
• Polarizability: 37.91839 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2