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

• ChemBase编号: 505959
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-21-9-4-7-19(18(21)26)8-10-22(13-19)16(24)12-23-17(25)15-6-3-2-5-14(15)11-20-23/h2-3,5-6,11H,4,7-10,12-13H2,1H3
• InChIKey: CXZHZUYXWROHJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.604739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2838666
• LogD (pH = 7.4): 0.28386685
• Log P: 0.28386685
• 摩尔折射率: 97.3873 cm^3
• 极化性: 36.247974 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: 0.33
• LOG S: -3.38
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2