2-(3,6-dimethylpyrazin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 342614
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(cnc2C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C17H26N4O2/c1-13-11-18-14(2)15(19-13)21-8-6-17(12-21)5-4-7-20(16(17)22)9-10-23-3/h11H,4-10,12H2,1-3H3
• InChIKey: IXTIHZGPKNONHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-methoxyethyl)-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): 0.40749407
• LogD (pH = 7.4): 0.4080689
• Log P: 0.40807623
• 摩尔折射率: 89.3257 cm^3
• 极化性: 33.923416 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4