7-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 445963
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O4/c1-12-13-5-2-3-6-14(13)16(24)22(20-12)9-15(23)21-8-4-7-18(11-21)10-19-17(25)26-18/h2-3,5-6H,4,7-11H2,1H3,(H,19,25)
• InChIKey: JLLNMYBSGWGVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 4-methyl-2-[2-oxo-2-(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)ethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 12.432637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036065172
• LogD (pH = 7.4): 0.03606166
• Log P: 0.036065232
• 摩尔折射率: 92.7422 cm^3
• 极化性: 35.145653 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.34
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 2