(2R,4R)-1-{5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl}-4-methylpiperidine-2-carboxylic acid

• ChemBase编号: 160797
• 分子式: C23H36N6O5S
• 平均质量: 508.63414
• 单一同位素质量: 508.24678928
• SMILES: N(C(CCCNC(=N)N)C(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O)S(=O)(=O)c1cccc2c1NC[C@@H](C2)C
• Canonical SMILES: NC(=N)NCCCC(C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NC[C@@H](C2)C
• InChI: InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17?,18-/m1/s1
• InChIKey: KXNPVXPOPUZYGB-IXOSTLECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-1-{5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl}-4-methylpiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4R)-1-{5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl}-4-methylpiperidine-2-carboxylic acid
• 别名: (2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[[(3R)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic Acid; 21R-Argatroban

登记号

• CAS号: 121785-71-5
• PubChem SID: 162254932
• PubChem CID: 60071075

理论计算性质

• Acid pKa: 3.137495
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.9171229
• LogD (pH = 7.4): -0.9158829
• Log P: -0.91570914
• 摩尔折射率: 143.829 cm^3
• 极化性: 51.34015 Å^3
• 极化表面积: 177.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A768990

The 21R-stereoisomer of Argatroban. Synthetic thrombin inhibitor. Antithrombotic.

参考文献

• Abiko, Y., et al.: Thromb. Res., 24, 285 (1981)
• Kikumoto, R., et al.: Biochemistry, 23, 85 (1981)