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

• ChemBase编号: 854448
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CCC2)CCOC)CC1)C(=O)N
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H23N5O4/c1-23-8-7-20-5-2-3-15(14(20)22)4-6-19(10-15)9-11-17-13(12(16)21)18-24-11/h2-10H2,1H3,(H2,16,21)
• InChIKey: LJNOWDFBQJDZJV-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}-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}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[7-(2-methoxyethyl)-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): -2.436726
• LogD (pH = 7.4): -0.95316315
• Log P: -0.74580836
• 摩尔折射率: 86.9395 cm^3
• 极化性: 32.506947 Å^3
• 极化表面积: 114.79 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: -0.64
• LOG S: -2.42
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6