4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 492386
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(onc1CCOC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H29N5O3/c1-20-8-7-17(6-4-16(20)23)13-22(10-9-21(17)2)12-15-18-14(19-25-15)5-11-24-3/h4-13H2,1-3H3
• InChIKey: DIJWCAJUVDIUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1516268
• LogD (pH = 7.4): -1.3610045
• Log P: -0.37352735
• 摩尔折射率: 95.9819 cm^3
• 极化性: 36.523293 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.89
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5