5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 768466
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CCC2)CCOC)CC1)C(=O)NC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C16H25N5O4/c1-17-14(22)13-18-12(25-19-13)10-20-7-5-16(11-20)4-3-6-21(15(16)23)8-9-24-2/h3-11H2,1-2H3,(H,17,22)
• InChIKey: YEWRUPVERPJULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2005823
• LogD (pH = 7.4): -0.71735585
• Log P: -0.5102215
• 摩尔折射率: 91.8362 cm^3
• 极化性: 34.330326 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: -0.3
• LOG S: -2.82
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6