4-methyl-2-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 671024
• 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)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O4/c1-12-13-5-3-4-6-14(13)16(24)22(19-12)9-15(23)21-8-7-18(11-21)10-20(2)17(25)26-18/h3-6H,7-11H2,1-2H3
• InChIKey: UGJGCUNTQIBBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 4-methyl-2-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.585205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25762138
• LogD (pH = 7.4): -0.25762138
• Log P: -0.25762138
• 摩尔折射率: 92.9943 cm^3
• 极化性: 35.145653 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -0.36
• LOG S: -2.8
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2