4-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 425077
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c1-2-19-10-16(9-14(19)23)3-5-20(6-4-16)13(22)8-11-7-12(21)17-18-15(11)24/h7H,2-6,8-10H2,1H3,(H,17,21)(H,18,24)
• InChIKey: SOPWBWJRPAGBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.294259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2568974
• LogD (pH = 7.4): -2.2573814
• Log P: -2.256891
• 摩尔折射率: 86.2002 cm^3
• 极化性: 32.72327 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -0.26
• LOG S: -2.73
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3