8-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 677096
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-13-14-5-2-3-6-15(14)17(25)23(21-13)11-16(24)22-9-4-7-19(8-10-22)12-20-18(26)27-19/h2-3,5-6H,4,7-12H2,1H3,(H,20,26)
• InChIKey: DMTWJDDEMXIUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.689265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09602493
• LogD (pH = 7.4): 0.09602299
• Log P: 0.09602497
• 摩尔折射率: 97.6076 cm^3
• 极化性: 36.97492 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: 0.52
• LOG S: -2.35
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 2