(1R,4S)-4-(3,4-dichlorophenyl)-N,N-bis(2H3)methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase编号: 174310
• 分子式: C18H20Cl3N
• 平均质量: 356.7171
• 单一同位素质量: 355.06613269
• SMILES: c1(ccc(cc1Cl)[C@@H]1CC[C@H](c2c1cccc2)N(C)C)Cl.Cl
• Canonical SMILES: CN([C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl)C.Cl
• InChI: InChI=1S/C18H19Cl2N.ClH/c1-21(2)18-10-8-13(14-5-3-4-6-15(14)18)12-7-9-16(19)17(20)11-12;/h3-7,9,11,13,18H,8,10H2,1-2H3;1H/t13-,18+;/m0./s1
• InChIKey: NMOWLQJGQMLAKI-UFRBEDTPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-(3,4-dichlorophenyl)-N,N-bis(^2H₃)methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC传统名: (1R,4S)-4-(3,4-dichlorophenyl)-N,N-bis(^2H₃)methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• 别名: (1R,4S)-rel-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-(dimethyl-d6)-1-naphthalenamine Hydrochloride; trans-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-(dimethyl-d6)-1-naphthalenamine Hydrochloride; trans-(±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-(dimethyl-d6)-1-naphthalenamine Hydrochloride; rac-trans-N-Methyl Sertraline-d6 Hydrochloride

登记号

• PubChem SID: 164230220
• PubChem CID: 71750597

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.17414
• LogD (pH = 7.4): 3.5323622
• Log P: 5.5323477
• 摩尔折射率: 91.0357 cm^3
• 极化性: 35.441853 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M326472

Labelled rac-trans-N-Methyl Sertraline (M326470). rac-trans-N-Methyl Sertraline is a related compound of rac-trans Sertraline (S279980).

参考文献

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