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

• ChemBase编号: 740723
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)CC(C(=O)N2)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-2-26-18(25)16-13-27-19(21-16)23-10-8-20(9-11-23)12-15(17(24)22-20)14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,22,24)
• InChIKey: JQFGXWDWINWBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 2.3111525
• LogD (pH = 7.4): 2.3111522
• Log P: 2.1111526
• 摩尔折射率: 99.3512 cm^3
• 极化性: 37.83847 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.332237
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.73
• LOG S: -2.52
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1