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

• ChemBase编号: 395332
• 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)CCO)CC1)C(=O)NC
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C16H25N5O4/c1-17-15(24)14-18-12(25-19-14)10-20-6-4-16(5-7-20)3-2-13(23)21(11-16)8-9-22/h22H,2-11H2,1H3,(H,17,24)
• InChIKey: GMCHOIMDBWGAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-hydroxyethyl)-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-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(2-hydroxyethyl)-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: 12.635547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2039225
• LogD (pH = 7.4): -1.1773742
• Log P: -1.1203228
• 摩尔折射率: 91.6342 cm^3
• 极化性: 34.26199 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.23
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5