11-(2-phenylethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 233506
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-12-7-4-8-13(12)22-15(14)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
• InChIKey: VULGALACVZUJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-phenylethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(2-phenylethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 2-mercapto-3-(2-phenylethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD01953631
• PubChem SID: 164289416
• PubChem CID: 713554

理论计算性质

• Acid pKa: 6.484755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.045258
• LogD (pH = 7.4): 4.321423
• Log P: 5.083725
• 摩尔折射率: 94.0075 cm^3
• 极化性: 34.6566 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.251

产品相关信息

• 纯度: 95%