4-(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 827590
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H20N4O4/c1-18-5-2-3-15(14(18)23)4-6-19(9-15)12(21)8-10-7-11(20)16-17-13(10)22/h7H,2-6,8-9H2,1H3,(H,16,20)(H,17,22)
• InChIKey: UXAYHMDDBIQCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.26
• 极化表面积: 106.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.097889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1017747
• LogD (pH = 7.4): -2.1025352
• Log P: -2.1017647
• 摩尔折射率: 81.5034 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2