2-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 687564
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H28N4O4/c1-2-16-20-15(21-27-16)9-14-11-22(7-8-26-14)18(25)12-23-13-19(10-17(23)24)5-3-4-6-19/h14H,2-13H2,1H3
• InChIKey: DOGHMLVGXOKMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one
• 别名: 2-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

理论计算性质

Provided by Chembridge

• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 98.3754 cm^3
• 极化性: 37.688454 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.42924
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89453787
• LogD (pH = 7.4): 0.894538
• Log P: 0.894538