121785-71-5 (21R-阿加曲班,21R-Argatroban)

21R-阿加曲班(121785-71-5)名称与标识符

名称

中文别名:
阿加曲班;21R-阿加曲班;(2R,4R)-4-甲基-1-[N-[(3-甲基-1,2,3,4-四氢-8-喹啉基)磺酰]-L-精氨酰]-2-哌啶甲酸;阿加曲班21R;阿加曲班一水合物;
英文别名:
Argatroban;(2R,4R)-1-[(2S)-5-(Diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid;21R-Argatroban;(21S)-argatroban;(2R,4R)-1-[(2S)-[(aminoiminomethyl)amino]-1-oxo;(2R,4R)-1-[(2S)-[(aminoiminomethyl)amino]-1-oxo-2-[[[(3S)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-2-piperidine carboxylic acid;21 (R) argatroban;21 (S) argatroban;21-(S)-argatroban;21(S)-Argatroban;293849_ALDRICH;5-methyl-1H-[2-14C]pyrimidine-2,4-dione;Phenylacetic acid-2-13C;Phenylessigsaeure (1-13C);Thymin-2-(14C);Thymin-2-14C;(2R,4R)-1-[(2S)-5-guanidino-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-pipecolinic acid;(2R,4R)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid;(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;2-Piperidinecarboxylicacid,1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[[(3R)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-,(2R,4R)-;Q474880;NCGC00166413-02;NCGC00164592-01;CAS-74863-84-6;21R-Argatroban; (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; [2R-[1[S*(R*)],2a,4ss]]-1-[5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-;2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2R-(1(S*(R*)),2alpha,4beta))-;ARGATROBAN ANHYDROUS, 21R-;CHEMBL59461;Tox21_112218_1;121785-71-5;DTXSID7046467;21R-ARGATROBAN ANHYDROUS;EX-A4205;Tox21_112218;UNII-0DW7MIH1VX;BIDD:GT0748;DTXCID5026467;(2R,4R)-1-[(2S)-5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid;(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid;0DW7MIH1VX;(21R)-Argatroban;ARGATROBAN ANHYDROUS, (21R)-;PD010129;SCHEMBL4375;

标识符

MDL:
MFCD29045767
InChIKey:
KXNPVXPOPUZYGB-XYVMCAHJSA-N
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
SMILES:
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)C2=CC=CC3=C2NC[C@H](C)C3

21R-阿加曲班(121785-71-5)物化性质

实验特性

  • LogP : 3.65110
  • PSA : 186.09000
  • 折射率 : 1.674
  • 沸点 : 801.3±75.0 °C at 760 mmHg
  • 熔点 : NA
  • 蒸气压 : 0.0±3.0 mmHg at 25°C
  • 闪点 : 438.4±37.1 °C
  • 密度 : 1.5±0.1 g/cm3

计算特性

  • 精确分子量 : 508.247
  • 氢键供体数量 : 6
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 11
  • 同位素质量 : 508.247
  • 重原子数量 : 35
  • 复杂度 : 887
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.3
  • 拓扑分子极性表面积 : 189A^2

21R-阿加曲班(121785-71-5)安全信息

21R-阿加曲班(121785-71-5)相关文献

21R-阿加曲班(121785-71-5)参考资料

Reaxys RN:
PubChem CID: