ethyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 684608
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3ccccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-2-27-19(26)17-14-28-20(22-17)23-10-8-21(9-11-23)12-18(25)24(15-21)13-16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3
• InChIKey: GXMOBFKDLXYRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6180139
• LogD (pH = 7.4): 2.618014
• Log P: 2.418014
• Molar Refractivity: 104.2449 cm^3
• Polarizability: 39.672047 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.58
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6