6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 678977
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: N1=C(C(=O)N2CC3(OCC2)CNCCOC3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C13H20N4O4/c18-11-2-1-10(15-16-11)12(19)17-4-6-21-13(8-17)7-14-3-5-20-9-13/h14H,1-9H2,(H,16,18)
• InChIKey: GDHCTSFEVXMRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.6430855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6649375
• LogD (pH = 7.4): -3.173796
• Log P: -1.6401645
• 摩尔折射率: 73.2111 cm^3
• 极化性: 28.671505 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 2
• Log P: -3.35
• LOG S: 0.19
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 1