(6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol

• ChemBase编号: 177624
• 分子式: C19H25NOS
• 平均质量: 315.4729
• 单一同位素质量: 315.16568543
• SMILES: c1cc(c2c(c1)C[C@@H](CC2)N(CCc1cccs1)CCC)O
• Canonical SMILES: CCCN([C@@H]1CCc2c(C1)cccc2O)CCc1cccs1
• InChI: InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m1/s1
• InChIKey: KFQYTPMOWPVWEJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC传统名: (6R)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
• 别名: (6R)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol; (+)-N 0437; N 0924; ent-Rotigotine

登记号

• CAS号: 112835-48-0
• PubChem SID: 164233534
• PubChem CID: 9904975

理论计算性质

• Acid pKa: 10.030946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.758364
• LogD (pH = 7.4): 2.214749
• Log P: 4.339128
• 摩尔折射率: 94.5579 cm^3
• 极化性: 36.32044 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R700705

It is a non-ergot dopamine agonist drug and is indicated for the treatment of Parkinson’s disease.

参考文献

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• Arnulf, I., et al.: Neurology, 58, 1019 (1989)
• Wisor, J., et al.: Neuroscience, 132,