7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 511065
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCC2(C1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-16(13(2)24(21-12)15-6-4-14(20)5-7-15)17(25)23-9-8-19(11-23)10-22(3)18(26)27-19/h4-7H,8-11H2,1-3H3
• InChIKey: DDRDQKKMINITHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3957711
• LogD (pH = 7.4): 1.3959633
• Log P: 1.3959658
• Molar Refractivity: 97.6502 cm^3
• Polarizability: 36.836475 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.97
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2