[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 133947
• 分子式: C22H18F6N2O3
• 平均质量: 472.3803392
• 单一同位素质量: 472.12216177
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
• InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
• 别名: L-732,138; N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester

登记号

• CAS号: 148451-96-1
• MDL号: MFCD00237267
• PubChem SID: 162228224; 24277690
• PubChem CID: 132837

理论计算性质

• Acid pKa: 9.740959
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6212654
• LogD (pH = 7.4): 4.6195374
• Log P: 4.621288
• 摩尔折射率: 106.9757 cm^3
• 极化性: 40.412037 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: powder
• 熔点: 147-148 °C(lit.)

安全信息

• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... TACR1(6869)

产品相关信息

• 纯度: ≥99% (TLC)

详细说明

Sigma Aldrich - A5330

Biochem/physiol Actions
Competitive substance P receptor antagonist. It is approximately 1000-fold more potent at cloned human NK-1 receptors than at cloned human NK-2 and NK-3 receptors; and approximately 200-fold more potent at human NK-1 receptors than at rat NK-1 receptors. The IC50 for the human NK-1 receptor expressed in CHO cells is approximately 2 nM.