2-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid

• ChemBase编号: 234981
• 分子式: C12H12N2O3S2
• 平均质量: 296.36528
• 单一同位素质量: 296.02893425
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CSCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H12N2O3S2/c15-9(16)5-18-4-8-13-11(17)10-6-2-1-3-7(6)19-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
• InChIKey: APUKTZUTRBUAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]acetic acid
• 别名: {[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

登记号

• MDL号: MFCD06337035
• PubChem SID: 164290891
• PubChem CID: 2120323

理论计算性质

• Acid pKa: 3.729962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1636718
• LogD (pH = 7.4): -1.6689639
• Log P: 1.4392333
• 摩尔折射率: 75.1873 cm^3
• 极化性: 27.543667 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 251 - 253°C
• 疏水性(logP): 1.028

产品相关信息

• 纯度: 95%