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

• ChemBase编号: 239207
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: c12c(c(=O)[nH]c(n1)CSCCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C14H16N2O3S2/c17-11(18)5-6-20-7-10-15-13(19)12-8-3-1-2-4-9(8)21-14(12)16-10/h1-7H2,(H,17,18)(H,15,16,19)
• InChIKey: XOKAFVKUROCSIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06357877
• PubChem SID: 164295117
• PubChem CID: 2512650

理论计算性质

• Acid pKa: 3.990736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9917819
• LogD (pH = 7.4): -0.6482822
• Log P: 2.3642948
• 摩尔折射率: 84.3893 cm^3
• 极化性: 31.186684 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.916

产品相关信息

• 纯度: 95%