ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 317584
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1c(N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-3-27-20(26)19-15-28-21(23-19)25-11-9-22(10-12-25)13-18(14-24(2)16-22)17-7-5-4-6-8-17/h4-8,15,18H,3,9-14,16H2,1-2H3
• InChIKey: NKNYEYQGQYDSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41277137
• LogD (pH = 7.4): 1.7246139
• Log P: 3.5887866
• Molar Refractivity: 109.1744 cm^3
• Polarizability: 41.7229 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -3.61
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5