5-[(3aR,4R,6aS)-3a-hydroxy-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase编号: 119627
• 分子式: C10H16N2O4S
• 平均质量: 260.31004
• 单一同位素质量: 260.083078
• SMILES: [C@@]12(NC(=O)N[C@@H]1CS[C@@H]2CCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCC[C@H]1SC[C@@H]2[C@]1(O)NC(=O)N2
• InChI: InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,10-/m1/s1
• InChIKey: JGIJPQOHFHIFJA-BRDIYROLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,4R,6aS)-3a-hydroxy-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC传统名: 5-[(3aR,4R,6aS)-3a-hydroxy-2-oxo-tetrahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• 别名: 5-((4R,6aS)-3a-hydroxy-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

登记号

• PubChem SID: 162107991
• PubChem CID: 7061320

理论计算性质

• Acid pKa: 4.265034
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2419528
• LogD (pH = 7.4): -2.9728572
• Log P: 0.015388873
• 摩尔折射率: 61.5734 cm^3
• 极化性: 24.38994 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L,D,D-Isomer
• 分类: Derivatives & analogs of Natural Compounds