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

• ChemBase编号: 568256
• 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(CCCOC)CCC2)CC1)C(=O)N
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H25N5O4/c1-24-9-3-7-21-6-2-4-16(15(21)23)5-8-20(11-16)10-12-18-14(13(17)22)19-25-12/h2-11H2,1H3,(H2,17,22)
• InChIKey: JOMWJJDWYOKMCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3636713
• LogD (pH = 7.4): -0.8801079
• Log P: -0.6727529
• 摩尔折射率: 91.8049 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.71
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7