7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 756260
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cnc(c3sccc3)nc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H16N4O2S/c21-13-6-16(15(22)19-13)3-4-20(10-16)9-11-7-17-14(18-8-11)12-2-1-5-23-12/h1-2,5,7-8H,3-4,6,9-10H2,(H,19,21,22)
• InChIKey: SVVKLAJQGRXHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.15296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2157838
• LogD (pH = 7.4): -0.4863152
• Log P: 0.6521303
• 摩尔折射率: 96.7047 cm^3
• 极化性: 33.592167 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3