1-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 366867
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(CC(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C20H21N3O4/c24-17-6-7-18(25)23(21-17)14-19(26)22-12-3-9-20(11-13-22)10-8-15-4-1-2-5-16(15)27-20/h1-2,4-8,10H,3,9,11-14H2,(H,21,24)
• InChIKey: QPKVXDMTVDPDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-[2-oxo-2-(1H-spiro[azepane-4,2'-chromen]-1-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.322351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5825881
• LogD (pH = 7.4): 0.58213407
• Log P: 0.58259386
• 摩尔折射率: 100.6399 cm^3
• 极化性: 37.847916 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2