(1s,4s)-4-[amino(13C)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 178825
• 分子式: C8H15NO2
• 平均质量: 160.18891857
• 单一同位素质量: 160.11402329
• SMILES: C1C[C@@H](CC[C@@H]1[13C](=O)O)[13CH2][15NH2]
• Canonical SMILES: [15NH2][13CH2][C@@H]1CC[C@@H](CC1)[13C](=O)O
• InChI: InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/i5+1,8+1,9+1
• InChIKey: GYDJEQRTZSCIOI-LVJWQMRDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[amino(^1^3C)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-[amino(^1^3C)methyl]cyclohexane-1-carboxylic acid
• 别名: is-4-(Aminomethyl)cyclohexanecarboxylic Acid-13C2,15N; cis-4-(Aminomethyl)-1-cyclohexanecarboxylic Acid-13C2,15N; cis-AMCHA-13C2,15N; cis-Tranexamic Acid-13C2,15N

登记号

• PubChem SID: 164234735
• PubChem CID: 71752655

理论计算性质

• Acid pKa: 4.5582533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5895343
• LogD (pH = 7.4): -1.5519825
• Log P: -1.5523915
• 摩尔折射率: 41.9037 cm^3
• 极化性: 16.785397 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T714502

Labelled cis-Tranexamic Acid (T714500). Antifibrinolytic agent; blocks lysine binding sites of plasminogen. Hemostatic.

参考文献

• Andersson, et al.: Scand. J. Haematol. 2, 230 (1965)
• Melander, B., et al.: Acta Pharmacol. Toxicol., 22, 340 (1965)
• Bonnar, J., et al.: Br. Med. J., 313, 579 (1965)
• Dunn, C.J., et al.: Drugs, 57, 1005 (1965)