(3S,4aS,10aR)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol hydrochloride

• ChemBase编号: 177265
• 分子式: C20H34ClN3O3S
• 平均质量: 432.02026
• 单一同位素质量: 431.20094064
• SMILES: c1cc(c2c(c1)C[C@@H]1[C@@H](C2)C[C@@H](CN1CCC)NS(=O)(=O)N(CC)CC)O.Cl
• Canonical SMILES: CCCN1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC.Cl
• InChI: InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1
• InChIKey: DVLKVIJLALMCBQ-MSSRUXLCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,10aR)-3-[(diethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol hydrochloride
• IUPAC传统名: quinagolide hydrochloride
• 别名: rel-N,N-Diethyl-N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl]sulfamide Hydrochloride; (3α,4aα,10aβ)-N,N-Diethyl-N'-(1,2,3,4,4a,5,10,10a-octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl)sulfamide Monohydrochloride; CV 205-502; Norprolac Hydrochloride; SDZ 205-502; Quinagolide Hydrochloride

登记号

• CAS号: 94424-50-7
• PubChem SID: 164233175
• PubChem CID: 3086400

理论计算性质

• Acid pKa: 10.219082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16545665
• LogD (pH = 7.4): 1.6074042
• Log P: 2.4963152
• 摩尔折射率: 109.6601 cm^3
• 极化性: 43.46618 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Q580500

Quinagolide is a nonergot dopamine D2-receptor agonist. Quinagolide acts as an prolactin inhibitor.

参考文献

• Nordmann, R., et al.: J. Med. Chem., 28, 367 (1985)
• Closse, A., et al.: Brain Res., 440, 123 (1985)
• Gaillard, R.C., et al.: Life Sci., 43, 1355 (1985)