9-ethyl-1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 422504
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1c1ccccc1)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-3-24-12-11-20(10-9-17(24)26)15-25(14-13-23(20)2)19-21-18(27-22-19)16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3
• InChIKey: HRAKHGGYTFAZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25837976
• LogD (pH = 7.4): 1.5025778
• Log P: 2.1828365
• 摩尔折射率: 116.5598 cm^3
• 极化性: 40.22654 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3