3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 685761
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nc(on1)CCC(=O)N1CC2(OC(=O)N(C2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O4/c1-13-5-3-4-6-14(13)17-20-15(27-21-17)7-8-16(24)23-10-9-19(12-23)11-22(2)18(25)26-19/h3-6H,7-12H2,1-2H3
• InChIKey: WXUNDIKPVJVQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8444035
• LogD (pH = 7.4): 1.8444036
• Log P: 1.8444036
• Molar Refractivity: 108.4771 cm^3
• Polarizability: 37.598286 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -3.67
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4