5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide

• ChemBase编号: 94613
• 分子式: C17H17F5N4O2S
• 平均质量: 436.399496
• 单一同位素质量: 436.0992379
• SMILES: S1C[C@H]2[C@@H]([C@H]1CCCCC(=O)N/N=C/c1c(c(c(c(c1F)F)F)F)F)NC(=O)N2
• Canonical SMILES: O=C(N/N=C/c1c(F)c(F)c(c(c1F)F)F)CCCC[C@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H17F5N4O2S/c18-11-7(12(19)14(21)15(22)13(11)20)5-23-26-10(27)4-2-1-3-9-16-8(6-29-9)24-17(28)25-16/h5,8-9,16H,1-4,6H2,(H,26,27)(H2,24,25,28)/t8-,9+,16-/m0/s1
• InChIKey: SUBCRWHUPDUERG-DRTKUVKGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide
• IUPAC传统名: 5-[(3aS,4R,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide
• 别名: Biotinpentafluorohydrazone

登记号

• MDL号: MFCD09258941
• PubChem SID: 162081267
• PubChem CID: 71299607

理论计算性质

• Acid pKa: 11.82067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3652391
• LogD (pH = 7.4): 2.3652248
• Log P: 2.3652394
• 摩尔折射率: 96.0542 cm^3
• 极化性: 35.424313 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Store Cold