4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 526984
• 分子式: C12H18N4O4
• 平均质量: 282.29572
• 单一同位素质量: 282.13280508
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C12H18N4O4/c1-9-10(15-20-14-9)11(17)16-3-5-19-12(7-16)6-13-2-4-18-8-12/h13H,2-8H2,1H3
• InChIKey: RNKJHPGQYZVIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): -4.465364
• LogD (pH = 7.4): -2.9742417
• Log P: -1.4405645
• 摩尔折射率: 69.9531 cm^3
• 极化性: 26.415663 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.74
• LOG S: -1.94
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 1