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

• ChemBase编号: 594561
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CC)CC1)C(=O)NC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C16H25N5O3/c1-3-21-11-16(5-4-13(21)22)6-8-20(9-7-16)10-12-18-14(19-24-12)15(23)17-2/h3-11H2,1-2H3,(H,17,23)
• InChIKey: WQTSZSXDARHTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1621933
• LogD (pH = 7.4): -0.13564518
• Log P: -0.07859379
• 摩尔折射率: 90.0905 cm^3
• 极化性: 33.59009 Å^3
• 极化表面积: 91.57 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: 0.18
• LOG S: -3.11
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4