2-(4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}(2H8)piperazin-1-yl)ethan-1-ol

• ChemBase编号: 177256
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: N1=C(c2c(Sc3c1cccc3)cccc2)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2
• InChIKey: OFLMIXVKBNAUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}(^2H₈)piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}(^2H₈)piperazin-1-yl)ethanol
• 别名: 4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol-d8; Quetiapine Hydroxy Impurity-d8

登记号

• PubChem SID: 164233166
• PubChem CID: 57347703

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2255821
• LogD (pH = 7.4): 2.670362
• Log P: 2.854918
• 摩尔折射率: 103.0419 cm^3
• 极化性: 38.37979 Å^3
• 极化表面积: 39.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Q510012

An impurity of labelled Quetiapine.

参考文献

• Warawa, E., et al.: J. Med. Chem., 44, 372 (2001)
• Grimm, S., et al.: Brit. J. Clin. Pharmacol., 61, 58 (2001)