5-{[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 589817
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)C(C)C)CCC1)C(=O)N
• Canonical SMILES: CC(N1CC2(CCCN(C2)Cc2onc(n2)C(=O)N)CCC1=O)C
• InChI: InChI=1S/C16H25N5O3/c1-11(2)21-10-16(6-4-13(21)22)5-3-7-20(9-16)8-12-18-15(14(17)23)19-24-12/h11H,3-10H2,1-2H3,(H2,17,23)
• InChIKey: IEXRVUAOGXAUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.718827
• LogD (pH = 7.4): 0.1997912
• Log P: 0.24225347
• 摩尔折射率: 89.4586 cm^3
• 极化性: 33.59013 Å^3
• 极化表面积: 105.56 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: 1
• Log P: 0.32
• LOG S: -3.23
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4