ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 694747
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: n1c(N2CCC3(OC(=O)N(C3)C)CCC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H21N3O5/c1-3-21-12(19)11-9-22-13(16-11)18-7-4-5-15(6-8-18)10-17(2)14(20)23-15/h9H,3-8,10H2,1-2H3
• InChIKey: PJPPNFGMSKSANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5961643
• LogD (pH = 7.4): 1.5961643
• Log P: 1.3961643
• 摩尔折射率: 80.9823 cm^3
• 极化性: 30.897003 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.04
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4