8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 731381
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(C)nc2c1ccs2)C(=O)O
• InChI: InChI=1S/C16H18N4O3S/c1-9-17-13(10-2-7-24-14(10)18-9)20-5-3-16(4-6-20)11(15(22)23)8-12(21)19-16/h2,7,11H,3-6,8H2,1H3,(H,19,21)(H,22,23)
• InChIKey: CSPKUGYVHORHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7831411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37077048
• LogD (pH = 7.4): -1.8811038
• Log P: -0.18622744
• 摩尔折射率: 89.0779 cm^3
• 极化性: 33.88577 Å^3
• 极化表面积: 95.42 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: -0.08
• LOG S: -2.97
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2