tert-butyl N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

• ChemBase编号: 167132
• 分子式: C21H23Cl2NO2
• 平均质量: 392.31882
• 单一同位素质量: 391.11058434
• SMILES: [C@H]1(CC[C@H](c2c1cccc2)NC(=O)OC(C)(C)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H23Cl2NO2/c1-21(2,3)26-20(25)24-19-11-9-14(15-6-4-5-7-16(15)19)13-8-10-17(22)18(23)12-13/h4-8,10,12,14,19H,9,11H2,1-3H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: ZVQCUUBEAJLJHR-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• IUPAC传统名: tert-butyl N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• 别名: trans-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-boc-1-naphthalenamine

登记号

• CAS号: 1217630-23-3
• PubChem SID: 162261265
• PubChem CID: 40635022

理论计算性质

• Acid pKa: 13.009663
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.208817
• LogD (pH = 7.4): 6.208816
• Log P: 6.208817
• 摩尔折射率: 105.8394 cm^3
• 极化性: 41.34646 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 132-133°C

详细说明

Toronto Research Chemicals - D435725

An intermediate in the synthesis of the drug metabolite for Sertraline.