N-({3-[(2S)-3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methyl)acetamide hydrate

• ChemBase编号: 155032
• 分子式: C26H33N3O6S
• 平均质量: 515.62172
• 单一同位素质量: 515.20900679
• SMILES: CC(=O)NCc1cccc(c1)OC[C@H](CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1)O.O
• Canonical SMILES: O[C@H](COc1cccc(c1)CNC(=O)C)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1.O
• InChI: InChI=1S/C26H31N3O5S.H2O/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26;/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30);1H2/t24-;/m0./s1
• InChIKey: TYFJHLUOBDKUID-JIDHJSLPSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2S)-3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methyl)acetamide hydrate
• IUPAC传统名: N-({3-[(2S)-3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methyl)acetamide hydrate
• 别名: N-(3-{3-[2-(4-Benzenesulfonylamino-phenyl)-ethylamino]-(2S)-2-hydroxy-propoxy}-benzyl)-acetamide hydrate; Acetamide, N-[[3-[(2S)-2-hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl] hydrate; L 748337 hydrate

登记号

• MDL号: MFCD20134197
• PubChem SID: 162249170
• PubChem CID: 71312062

理论计算性质

• Acid pKa: 7.985493
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.7508519
• LogD (pH = 7.4): 0.67035323
• Log P: 1.3101523
• 摩尔折射率: 135.3251 cm^3
• 极化性: 53.466965 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >12 mg/mL
• 外观: powder
• 比旋光度: [α]/D +4.0 to +8.0°, c = 4 in DMSO

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H31N3O5S · xH2O

详细说明

Sigma Aldrich - L7045

Biochem/physiol Actions
L 748337 is a selective, competitive beta 3 adrenergic receptor antagonist, that binds to the receptor with an affinity of 04 nM. The affinities for beta-1 and beta-2 receptors are 154 and 204 nM, respectively. The compound potently inhibits agonist-stimulated lipolysis in adipocytes, as well as agonist induced relaxation of smooth muscle.