(1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 177750
• 分子式: C17H17Cl2N
• 平均质量: 306.22958
• 单一同位素质量: 305.07380491
• SMILES: c1(ccc(cc1Cl)[C@@H]1CC[C@H](c2c1cccc2)NC)Cl
• Canonical SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
• InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: (1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: (1R,4S)-rel-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine; trans-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine; rac-trans-Sertraline

登记号

• CAS号: 79836-45-6
• PubChem SID: 164233660
• PubChem CID: 9882979

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9396342
• LogD (pH = 7.4): 2.759919
• Log P: 5.1493
• 摩尔折射率: 85.741 cm^3
• 极化性: 33.5986 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S279980

Used for the treatment of menopause and mood, anxiety, and cognitive disorders. They block uptake of dopamine and norepinephrine.

参考文献

• Welch, W.M., et al.: J. Med. Chem., 27, 1508 (1984).