2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 702064
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C20H25N3O3/c1-14-16-7-3-4-8-17(16)19(25)23(22-14)12-18(24)21-15-11-20(26-13-15)9-5-2-6-10-20/h3-4,7-8,15H,2,5-6,9-13H2,1H3,(H,21,24)
• InChIKey: VFRTVARCMVMBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-1-oxaspiro[4.5]dec-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.806894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5776925
• LogD (pH = 7.4): 1.5776924
• Log P: 1.5776925
• 摩尔折射率: 98.2104 cm^3
• 极化性: 37.5463 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3