1-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol

• ChemBase编号: 173299
• 分子式: C18H19NOS
• 平均质量: 297.41456
• 单一同位素质量: 297.11873523
• SMILES: c1(c(ccc2c1cccc2)O)[C@H](CCNC)c1cccs1
• Canonical SMILES: CNCC[C@@H](c1c(O)ccc2c1cccc2)c1cccs1
• InChI: InChI=1S/C18H19NOS/c1-19-11-10-15(17-7-4-12-21-17)18-14-6-3-2-5-13(14)8-9-16(18)20/h2-9,12,15,19-20H,10-11H2,1H3/t15-/m1/s1
• InChIKey: VSBHSOHJAQPAOS-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol
• IUPAC传统名: 1-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol
• 别名: (S)-1-(3-(Methylamino)thiophen-2-yl)propyl)naphthalen-2-ol; (S)-1-[3-(Methylamino)-1-(2-thienyl)propyl]-2-naphthalenol(Duloxetine Impurity)

登记号

• PubChem SID: 164229209
• PubChem CID: 71750186

理论计算性质

• Acid pKa: 9.693861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0629702
• LogD (pH = 7.4): 1.7263662
• Log P: 3.6458833
• 摩尔折射率: 88.7036 cm^3
• 极化性: 35.545628 Å^3
• 极化表面积: 32.26 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 - M287185

The S-impurity of the antidepressant Duloxetine (D721000).