4-(2-fluoroethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 662867
• 分子式: C13H15FN2OS
• 平均质量: 266.3344032
• 单一同位素质量: 266.08891233
• SMILES: c12c(ncn(c1=O)CCF)sc1c2CCCCC1
• Canonical SMILES: FCCn1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C13H15FN2OS/c14-6-7-16-8-15-12-11(13(16)17)9-4-2-1-3-5-10(9)18-12/h8H,1-7H2
• InChIKey: BLFHESAASNQFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoroethyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-fluoroethyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-fluoroethyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1249146
• LogD (pH = 7.4): 3.1251054
• Log P: 3.1251078
• 摩尔折射率: 70.6833 cm^3
• 极化性: 25.442945 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.44
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 1