8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 676294
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(nc(c(o1)C)CN1CCC2(CC(=O)NC2)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC2(CC1)CNC(=O)C2)C)OC
• InChI: InChI=1S/C21H27N3O4/c1-14-17(12-24-8-6-21(7-9-24)11-19(25)22-13-21)23-20(28-14)16-10-15(26-2)4-5-18(16)27-3/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,25)
• InChIKey: OSLMNXOUHWNUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2603879
• LogD (pH = 7.4): 0.48072055
• Log P: 1.0632935
• Molar Refractivity: 115.63 cm^3
• Polarizability: 41.246384 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -3.05
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5