N-{[8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 592086
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(22)18-11-13-5-6-17(24-13)7-9-21(10-8-17)15-20-19-14(23-15)16(2,3)4/h13H,5-11H2,1-4H3,(H,18,22)
• InChIKey: QJHAOYPOXNGNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.974545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0419624
• LogD (pH = 7.4): 1.0419627
• Log P: 1.0419627
• 摩尔折射率: 91.9985 cm^3
• 极化性: 34.62171 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.26
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4