5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione

• ChemBase编号: 167646
• 分子式: C12H10N2S2
• 平均质量: 246.3512
• 单一同位素质量: 246.02854033
• SMILES: c12c([nH]c3c(c(=S)[nH]1)cc(s3)C)cccc2
• Canonical SMILES: Cc1sc2c(c1)c(=S)[nH]c1c([nH]2)cccc1
• InChI: InChI=1S/C12H10N2S2/c1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7/h2-6,14H,1H3,(H,13,15)
• InChIKey: VHCDCUWOPDPJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
• IUPAC传统名: 5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
• 别名: 5,10-Dihydro-2-methyl-4H-thieno[2,3-b][1,5]benzodiazepine-4-thione(Olanzapine Impurity)

登记号

• CAS号: 612507-13-8
• PubChem SID: 162261779
• PubChem CID: 21093501

理论计算性质

• Acid pKa: 10.987162
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.0139775
• LogD (pH = 7.4): 4.013872
• Log P: 4.013979
• 摩尔折射率: 73.3326 cm^3
• 极化性: 27.1437 Å^3
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449188

Olanzapine impurity.

参考文献

• Chakrabarti, J., et al.: J. Med. Chem., 25, 1133 (1982)