7-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 716249
• 分子式: C14H16N4O5
• 平均质量: 320.30064
• 单一同位素质量: 320.11206963
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)NC(=O)C2)CC1)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H16N4O5/c1-17-11(21)8(6-15-13(17)23)4-10(20)18-3-2-14(7-18)5-9(19)16-12(14)22/h6H,2-5,7H2,1H3,(H,15,23)(H,16,19,22)
• InChIKey: ZVEJUROQZCUKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.977797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6015403
• LogD (pH = 7.4): -2.6026602
• Log P: -2.601526
• 摩尔折射率: 76.2438 cm^3
• 极化性: 29.230034 Å^3
• 极化表面积: 115.89 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: 2
• Log P: -0.99
• LOG S: -0.84
• 极化表面积: 121.34 Å^2
• 可自由旋转的化学键: 2