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

• ChemBase编号: 472443
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nc(on1)C)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1noc(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-11-15-13(16-21-11)18-7-5-14(10-18)4-3-6-17(12(14)19)8-9-20-2/h3-10H2,1-2H3
• InChIKey: UQALVHFLJNNMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46609792
• LogD (pH = 7.4): 0.4660997
• Log P: 0.4660997
• 摩尔折射率: 79.1458 cm^3
• 极化性: 29.130598 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4