5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-2-{3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propyl}pentanoic acid

• ChemBase编号: 162068
• 分子式: C18H28N4O4S2
• 平均质量: 428.56932
• 单一同位素质量: 428.1551974
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O
• Canonical SMILES: OC(=O)C(CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H28N4O4S2/c23-16(24)9(3-1-5-12-14-10(7-27-12)19-17(25)21-14)4-2-6-13-15-11(8-28-13)20-18(26)22-15/h9-15H,1-8H2,(H,23,24)(H2,19,21,25)(H2,20,22,26)/t10-,11-,12-,13-,14-,15-/m0/s1
• InChIKey: ONCAVQWGAJQDNB-LZXPERKUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-2-{3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propyl}pentanoic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-2-{3-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]propyl}pentanoic acid
• 别名: D-Biotin Dimer Acid

登记号

• CAS号: 1163708-46-0
• PubChem SID: 162256203
• PubChem CID: 71313974

理论计算性质

• Acid pKa: 4.345854
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.47711042
• LogD (pH = 7.4): -2.2244976
• Log P: 0.7046434
• 摩尔折射率: 107.4057 cm^3
• 极化性: 42.416615 Å^3
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B390650

D-Biotin impurity. Used in the synthesis of D-Biotin.

参考文献

• Hanka, L.J., Antimicrob. Agents Chemother., 1, 135 (1972)
• Corey, E.J., et al.: Tetrahedon Lett., 29, 57 (1972)