7-methyl-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 846748
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-15-6-3-4-7-16(15)18(26)24(21-14)12-17(25)23-11-9-20(13-23)8-5-10-22(2)19(20)27/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: SFODTIVRYIASKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 4-methyl-2-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.604332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1290118
• LogD (pH = 7.4): 0.12901203
• Log P: 0.12901203
• 摩尔折射率: 101.2061 cm^3
• 极化性: 38.081074 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2