79672-38-1 (阿加曲班杂质D,2-Piperidinecarboxylicacid, 1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methyl-,ethyl ester, [2R-[1(S*),2a,4b]]- (9CI))

CAS号:
79672-38-1
中文名称:
阿加曲班杂质D
英文名称:
2-Piperidinecarboxylicacid, 1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methyl-,ethyl ester, [2R-[1(S*),2a,4b]]- (9CI)
分子式:
C15H28N6O5
分子量:
372.420022964478

阿加曲班杂质D(79672-38-1)名称与标识符

名称

中文别名:
1-[2-氨基-5-[[脒并(硝基氨基)甲基]氨基]-1-氧代戊基]-4-甲基-2-哌啶羧酸乙酯;阿加曲班杂质D;
英文别名:
2-Piperidinecarboxylicacid, 1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methyl-,ethyl ester, [2R-[1(S*),2a,4b]]- (9CI);2-Piperidinecarboxylicacid, 1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methy...;2-Piperidinecarboxylicacid, 1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methyl-,ethyl ester, [2R-[1(S*),2a,4;ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;2-PIPERIDINECARBOXYLIC ACID, 1-[2-AMINO-5-[[IMINO(NITROAMINO)METHYL]AMINO]-1-OXOPENTYL]-4-METHYL-,ETHYL ESTER,[2R-[1(S*),2ALPHAR,4BETA]];2-PIPERIDINECARBOXYLIC ACID, 1-[2-AMINO-5-[ [ IMINO (NITROAMINO)METHYL] AMINO]-1-OXOPENTYL]-4-METHYL-,ETHYL ESTER, [2R-[1(S*),2ALPHAR,4BETA]];2-Piperidinecarboxylic acid, 1-(2-amino-5-((imino(nitroamino)methyl)amino)-1-oxopentyl)-4-methyl-, ethyl ester, (2R-(1(S*),2alpha,4beta))-;Argatroban anhydrous impurity;2-PIPERIDINECARBOXYLIC ACID, 1-(2-AMINO-5-((IMINO(NITROAMINO)METHYL)AMINO)-1-OXOPENTYL)-4-METHYL-, ETHYL ESTER, (2R-(1(S*),2.ALPHA.,4.BETA.))-;Ethyl(2R,4R)-1-((2S)-2-amino-5-((amino(nitramido)methylidene)amino)pentanoyl)-4-methylpiperidine-2-carboxylate;DTXSID30675583;Ethyl (2R,4R)-1-{(E)-N~5~-[amino(nitroamino)methylidene]-L-ornithyl}-4-methylpiperidine-2-carboxylate;ethyl (2R,4R)-1-[(2S)-2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]-4-methylpiperidine-2-carboxylate;ethyl (2R,4R)-4-methyl-1-(Nw-nitro-L-arginyl)piperidine-2-carboxylate;79672-38-1;F19261;A901469;FQJRPNXNFXYTHZ-GRYCIOLGSA-N;2-PIPERIDINECARBOXYLICACID,1-[2-AMINO-5-[[IMINO(NITROAMINO)METHYL]AMINO]-1-OXOPENTYL]-4-METHYL-,ETHYLESTER,[2R-[1(S*),2ALPHAR,4BETA]];CS-0165508;{2R-[1(S*)-2alpha,4beta]-1-{2-Amino-5-{[imino-(nitroamino)-methyl]-amino}-1-oxopentyl}-4-methyl-2-piperidinecarboxylic acid ethyl ester;(2R,4R)-ethyl 1-((S)-2-amino-5-(3-nitroguanidino)pentanoyl)-4-methylpiperidine-2-carboxylate? (Argatroban Impurity pound(c);(2R,4R)-Ethyl 1-((S)-2-amino-5-(3-nitroguanidino)pentanoyl)-4-methylpiperidine-2-carboxylate;SCHEMBL16774555;P6NG64739R;UNII-P6NG64739R;

标识符

InChIKey:
FQJRPNXNFXYTHZ-GRYCIOLGSA-N
Inchi:
1S/C15H28N6O5/c1-3-26-14(23)12-9-10(2)6-8-20(12)13(22)11(16)5-4-7-18-15(17)19-21(24)25/h10-12H,3-9,16H2,1-2H3,(H3,17,18,19)/t10-,11+,12-/m1/s1
SMILES:
O(CC)C([C@H]1C[C@H](C)CCN1C([C@H](CCC/N=C(\N)/N[N+](=O)[O-])N)=O)=O

阿加曲班杂质D(79672-38-1)物化性质

实验特性

  • LogP : 1.63270
  • PSA : 166.36000
  • 沸点 : NA
  • 熔点 : NA

计算特性

  • 精确分子量 : 372.21200
  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 9
  • 同位素质量 : 372.212
  • 重原子数量 : 26
  • 复杂度 : 535
  • 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 : 0
  • 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) : 0.2
  • 拓扑分子极性表面积 : 169A^2

阿加曲班杂质D(79672-38-1)安全信息

阿加曲班杂质D(79672-38-1)参考资料

Reaxys RN:
PubChem CID: