3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase编号: 47000
• 分子式: C15H23BrClNO
• 平均质量: 348.70622
• 单一同位素质量: 347.06515404
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Br)OC1CCNC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-4-15(2,3)11-5-6-14(13(16)9-11)18-12-7-8-17-10-12;/h5-6,9,12,17H,4,7-8,10H2,1-3H3;1H
• InChIKey: KHASPTOUWJXJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC传统名: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• 别名: 2-Bromo-4-(tert-pentyl)phenyl 3-pyrrolidinyl ether hydrochloride

登记号

• MDL号: MFCD13560887
• PubChem SID: 162051763
• PubChem CID: 56830870

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9280693
• LogD (pH = 7.4): 1.432456
• Log P: 4.1577506
• 摩尔折射率: 78.7019 cm^3
• 极化性: 30.995214 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false