dimethyl[(3S)-3-[(2H7)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine

• ChemBase编号: 173617
• 分子式: C19H21NOS
• 平均质量: 311.44114
• 单一同位素质量: 311.1343853
• SMILES: c1ccc2c(c1O[C@H](c1cccs1)CCN(C)C)cccc2
• Canonical SMILES: CN(CC[C@@H](c1cccs1)Oc1cccc2c1cccc2)C
• InChI: InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: JFTURWWGPMTABQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(3S)-3-[(^2H₇)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine
• IUPAC传统名: dimethyl[(3S)-3-[(^2H₇)naphthalen-1-yloxy]-3-(thiophen-2-yl)propyl]amine
• 别名: (S)-N,N-Dimethyl-3-(1-naphthalenyl-d7-oxy)-3-(2-thienyl)propanamine; (γS)-N,N-Dimethyl-γ-(1-naphthalenyl-d7-oxy)-2-thiophenepropanamine; N-Methyl Duloxetine-d7

登记号

• PubChem SID: 164229527
• PubChem CID: 45043298

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4401895
• LogD (pH = 7.4): 3.0823371
• Log P: 4.580777
• 摩尔折射率: 93.0286 cm^3
• 极化性: 37.587944 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M303882

Duloxetine intermediate.

参考文献

• Sorbera, L., et al.: Drugs Future, 25, 907 (2000)
• Bymaster, F., et al.: Bioorg. Med. Chem. Lett., 13, 4477 (2000)
• Wada, M., et al.: Biosci. Biotechnol. Biochem., 68, 1481 (2000)