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

• ChemBase编号: 713568
• 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)CCO)CC1)C(=O)NC
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C15H23N5O4/c1-16-13(22)12-17-11(24-18-12)9-19-6-4-15(10-19)3-2-5-20(7-8-21)14(15)23/h21H,2-10H2,1H3,(H,16,22)
• InChIKey: ZBFGNGLWKNARCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(2-hydroxyethyl)-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-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[7-(2-hydroxyethyl)-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: 12.635548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7734616
• LogD (pH = 7.4): -1.290235
• Log P: -1.0831007
• 摩尔折射率: 87.085 cm^3
• 极化性: 32.43895 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: -0.94
• LOG S: -2.17
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5