(2R,4R,7R)-6-methyl-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

• ChemBase编号: 174238
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: C1[C@H]2[C@H](N(C[C@@H]1CSC)C)Cc1c3c2cccc3[nH]c1
• Canonical SMILES: CSC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
• InChI: InChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-5,8,11,14,16,18H,6-7,9-10H2,1-2H3/t11-,14-,16-/m1/s1
• InChIKey: HEZLHSNBFOCKCQ-DJSGYFEHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,7R)-6-methyl-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene
• IUPAC传统名: (2R,4R,7R)-6-methyl-4-[(methylsulfanyl)methyl]-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene
• 别名: (8β)-6-Methyl-8-[(methylthio)methyl]ergoline; LY 062; LY 116467; 6-Methyl Pergolide

登记号

• CAS号: 57202-76-3
• PubChem SID: 164230148
• PubChem CID: 21154394

理论计算性质

• Acid pKa: 17.350536
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.18418153
• LogD (pH = 7.4): 1.8107537
• Log P: 3.3459594
• 摩尔折射率: 87.7441 cm^3
• 极化性: 35.153633 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: White to Off-White Solid
• 熔点: >256°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M326070

Potent antagonist of 5-HT2A and 5-HT2B receptors on porcine cardiac valves, it also activates brain dopaminergic receptors and lowers cranial DOPAC levels in rats.

参考文献

• Fuller, R.W., et al.: Neuroendocrinol., 36, 285 (1983)
• Goernemann, T., et al.: J. Pharmacol. Exp. Ther., 324, 1136 (1983)