5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

• ChemBase编号: 172278
• 分子式: C17H26ClNO3
• 平均质量: 327.84624
• 单一同位素质量: 327.16012138
• SMILES: C1CC(=O)c2c(C1)c(ccc2)OC[C@@H](CNC(C)(C)C)O.Cl
• Canonical SMILES: O[C@@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m1./s1
• InChIKey: DNTDOBSIBZKFCP-UTONKHPSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride
• IUPAC传统名: 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one hydrochloride
• 别名: 5-[(2R)-3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone Hydrochloride; (R)-5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro- 1(2H)-naphthalenone Hydrochloride; (+)-Bunolol Hydrochloride; d-Bunolol Hydrochloride; ent-Levobunolol Hydrochloride (R-Bunolol Hydrochloride)

登记号

• CAS号: 27867-05-6
• PubChem SID: 164228188
• PubChem CID: 6420066

理论计算性质

• Acid pKa: 14.085866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.009857
• LogD (pH = 7.4): -0.036677748
• Log P: 2.1826746
• 摩尔折射率: 83.2824 cm^3
• 极化性: 32.726128 Å^3
• 极化表面积: 58.56 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: Dimethyl Sulfoxide; Methanol
• 外观: White Solid
• 熔点: 209-211°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L335010

A non-selective β-adrenoceptor antagonist used as an anticonvulsant. The enantiomer of Levobunolol (L335000).

参考文献

• Kaplan, H.R., et al.: Eur. J. Pharm., 16, 237 (1971)
• DiCarlo,F.J., et al.: Clin. Pharm. Ther., 22, 858 (1977)