8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 443994
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c12c(c(sc1ncnc2N1CCC2(CC(NC2)C(=O)O)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H20N4O4S/c1-9-11-13(19-8-20-14(11)26-12(9)16(24)25)21-4-2-17(3-5-21)6-10(15(22)23)18-7-17/h8,10,18H,2-7H2,1H3,(H,22,23)(H,24,25)
• InChIKey: HPFUJGQTOBLTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1820645
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7235596
• LogD (pH = 7.4): -3.9133995
• Log P: -1.0236367
• 摩尔折射率: 96.3094 cm^3
• 极化性: 36.574738 Å^3
• 极化表面积: 115.65 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: 7
• 质子供体: 3
• Log P: 0.87
• LOG S: -4.76
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3