dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride

• ChemBase编号: 177078
• 分子式: C16H20ClN3S
• 平均质量: 321.8681
• 单一同位素质量: 321.10664634
• SMILES: c1ccc2c(n1)N(c1c(S2)cccc1)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1nccc2)C.Cl
• InChI: InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H
• InChIKey: CQJSAKJMCVSEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride
• IUPAC传统名: dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride
• 别名: N,N-Dimethyl-10H-pyrido[3,2-b][1,4]benzothiazine-10-propanamine Hydrochloride; AY 56031; Azacon; D 206; Dominal Hydrochloride; Prothipendyl Monohydrochloride; Tolnate; Prothipendyl Hydrochloride

登记号

• CAS号: 1225-65-6
• PubChem SID: 164232988
• PubChem CID: 14669

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017119939
• LogD (pH = 7.4): 1.5119212
• Log P: 3.3077407
• 摩尔折射率: 87.1081 cm^3
• 极化性: 33.22805 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P838850

A Phenothiazine (P318040) analog. Antipsychotic.

参考文献

• Sartorelli, A.C., et al.: Experientia, 21, 457 ( 1965),