8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 531387
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nc(oc1C)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-13-4-3-5-15(10-13)19-22-17(14(2)28-19)12-24-8-6-21(7-9-24)16(20(26)27)11-18(25)23-21/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: UFAMREVZCVPWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.017183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4482427
• LogD (pH = 7.4): -1.5912439
• Log P: -1.4455719
• Molar Refractivity: 113.7768 cm^3
• Polarizability: 40.331886 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -3.13
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4