N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 648834
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(noc1CCOC)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C15H25N5O3/c1-22-7-2-13-19-12(20-23-13)9-17-14(21)11-8-15(10-18-11)3-5-16-6-4-15/h11,16,18H,2-10H2,1H3,(H,17,21)
• InChIKey: RIGGGIYZXHVRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.556503
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.5601673
• LogD (pH = 7.4): -6.0835457
• Log P: -0.8794513
• 摩尔折射率: 85.216 cm^3
• 极化性: 32.86043 Å^3
• 极化表面积: 101.31 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: 3
• Log P: -1.5
• LOG S: -1.59
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 6