ethyl 3-(1-{4-[(2H3)methylamino]-3-nitrophenyl}-N-(pyridin-2-yl)formamido)propanoate hydrochloride

• ChemBase编号: 173268
• 分子式: C18H21ClN4O5
• 平均质量: 408.83614
• 单一同位素质量: 408.12004747
• SMILES: Cl.c1cnc(cc1)N(CCC(=O)OCC)C(=O)c1ccc(c(c1)[N+](=O)[O-])NC
• Canonical SMILES: CCOC(=O)CCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])NC)c1ccccn1.Cl
• InChI: InChI=1S/C18H20N4O5.ClH/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;/h4-8,10,12,19H,3,9,11H2,1-2H3;1H
• InChIKey: APZBMTYNJYJDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1-{4-[(^2H₃)methylamino]-3-nitrophenyl}-N-(pyridin-2-yl)formamido)propanoate hydrochloride
• IUPAC传统名: ethyl 3-(1-{4-[(^2H₃)methylamino]-3-nitrophenyl}-N-(pyridin-2-yl)formamido)propanoate hydrochloride
• 别名: Ethyl 3-[[4-(Methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate-d3 Hydrochloride; N-[4-(Methylamino)-3-nitrobenzoyl]-N-2-pyridinyl-β-alanine-d3 Ethyl Ester Hydrochloride

登记号

• PubChem SID: 164229178
• PubChem CID: 71750181

理论计算性质

• Acid pKa: 14.925334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5860152
• LogD (pH = 7.4): 2.5864367
• Log P: 2.5864422
• 摩尔折射率: 100.6842 cm^3
• 极化性: 36.932816 Å^3
• 极化表面积: 117.35 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

• 溶解度: Dimtheyl Sulfoxide; Methanol
• 外观: Green Solid

详细说明

Toronto Research Chemicals - M286582

Used in the preparation of thrombin inhibitors.

参考文献

• Hauel, N. et al.: J. Med. Chem. 45, 1757 (2002)