1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 672988
• 分子式: C14H20N4O5
• 平均质量: 324.3324
• 单一同位素质量: 324.14336976
• SMILES: n1(CC(=O)N2CC3(OCC2)CNCCOC3)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C14H20N4O5/c19-11-1-2-12(20)18(16-11)7-13(21)17-4-6-23-14(9-17)8-15-3-5-22-10-14/h1-2,15H,3-10H2,(H,16,19)
• InChIKey: CHKKZYRJUVIFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• 别名: 1-[2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.473878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.7138333
• LogD (pH = 7.4): -4.222232
• Log P: -2.8442535
• 摩尔折射率: 79.6815 cm^3
• 极化性: 30.794403 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.33
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 2