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

• ChemBase编号: 485467
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCOC)CC1)C(=O)N
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)N)CCC1=O
• InChI: InChI=1S/C16H25N5O4/c1-24-9-8-21-11-16(3-2-13(21)22)4-6-20(7-5-16)10-12-18-15(14(17)23)19-25-12/h2-11H2,1H3,(H2,17,23)
• InChIKey: TVPPRTXDFBXDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8671564
• LogD (pH = 7.4): -0.8401551
• Log P: -0.78303057
• 摩尔折射率: 91.4887 cm^3
• 极化性: 34.330364 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.5
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6