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

• ChemBase编号: 516104
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc(no2)CCOC)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CCOC
• InChI: InChI=1S/C17H28N4O4/c1-23-10-4-14-18-15(25-19-14)12-20-8-6-17(13-20)5-3-7-21(16(17)22)9-11-24-2/h3-13H2,1-2H3
• InChIKey: WXLFXDWIGXQXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9554417
• LogD (pH = 7.4): -0.2385399
• Log P: 0.25134432
• 摩尔折射率: 93.9774 cm^3
• 极化性: 35.722755 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.31
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8