1-methyl-8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 607869
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c3c(sc(c3)C)ncn1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ncnc2c1cc(s2)C)C
• InChI: InChI=1S/C17H20N4O3S/c1-10-7-11-14(18-9-19-15(11)25-10)21-5-3-17(4-6-21)12(16(23)24)8-13(22)20(17)2/h7,9,12H,3-6,8H2,1-2H3,(H,23,24)
• InChIKey: FOAWRJWKNAXKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-(6-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: 4.6976876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30986068
• LogD (pH = 7.4): -1.4263493
• Log P: 0.96822506
• 摩尔折射率: 94.4065 cm^3
• 极化性: 35.71066 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2