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

• ChemBase编号: 526090
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cc(=O)[nH][nH]c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)3-6-23-12-19(11-17(23)26)4-7-22(8-5-19)16(25)10-14-9-15(24)20-21-18(14)27/h3,9H,4-8,10-12H2,1-2H3,(H,20,24)(H,21,27)
• InChIKey: YOWYSPJNZRBEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

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): -1.2524595
• LogD (pH = 7.4): -1.2529434
• Log P: -1.252453
• 摩尔折射率: 100.5698 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4