7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 124512
• 分子式: C9H8N2OS
• 平均质量: 192.23762
• 单一同位素质量: 192.03573389
• SMILES: c12c(c3c(s1)CCC3)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1c1CCCc1s2
• InChI: InChI=1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
• InChIKey: MZAZSAHKQBGEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

登记号

• PubChem SID: 162218865
• PubChem CID: 203420

理论计算性质

• Acid pKa: 9.842621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8109275
• LogD (pH = 7.4): 1.8099496
• Log P: 1.8113047
• 摩尔折射率: 51.9844 cm^3
• 极化性: 18.35437 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true