7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 722941
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-10-15(2)24(21-14)11-16-4-6-17(7-5-16)18(25)23-9-8-20(13-23)12-22(3)19(26)27-20/h4-7,10H,8-9,11-13H2,1-3H3
• InChIKey: RYAQUQZPZUYVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-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): 1.3170104
• LogD (pH = 7.4): 1.3197436
• Log P: 1.3197786
• Molar Refractivity: 112.5881 cm^3
• Polarizability: 38.21092 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.25
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3