2-[({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]acetic acid

• ChemBase编号: 232998
• 分子式: C13H14N2O3S2
• 平均质量: 310.39186
• 单一同位素质量: 310.04458432
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C13H14N2O3S2/c16-10(17)6-19-5-9-14-12(18)11-7-3-1-2-4-8(7)20-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
• InChIKey: LEPVNFQTWXVSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]acetic acid
• 别名: {[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

登记号

• MDL号: MFCD04632029
• PubChem SID: 164288908
• PubChem CID: 2412306

理论计算性质

• Acid pKa: 3.7306688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28147614
• LogD (pH = 7.4): -1.2241446
• Log P: 1.8834393
• 摩尔折射率: 79.7883 cm^3
• 极化性: 29.365484 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

• 疏水性(logP): 1.587

产品相关信息

• 纯度: 95%