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

• ChemBase编号: 739481
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCOC)CC1)C(=O)NC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C17H27N5O4/c1-18-16(24)15-19-13(26-20-15)11-21-7-5-17(6-8-21)4-3-14(23)22(12-17)9-10-25-2/h3-12H2,1-2H3,(H,18,24)
• InChIKey: ODRUZWCMKIALEM-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}-N-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}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(2-methoxyethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6310433
• LogD (pH = 7.4): -0.6044951
• Log P: -0.54744375
• 摩尔折射率: 96.3854 cm^3
• 极化性: 36.155674 Å^3
• 极化表面积: 100.8 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: -0.34
• LOG S: -2.88
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6