1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 421781
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(CC(=O)N2CC3(OCC2)CNCCOC3)nonc1C
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)Cc1nonc1C
• InChI: InChI=1S/C13H20N4O4/c1-10-11(16-21-15-10)6-12(18)17-3-5-20-13(8-17)7-14-2-4-19-9-13/h14H,2-9H2,1H3
• InChIKey: ZXCRNBXULTXEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4852023
• LogD (pH = 7.4): -2.9940848
• Log P: -1.4603992
• 摩尔折射率: 74.0045 cm^3
• 极化性: 28.424255 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.91
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 2