4-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]butanoic acid

• ChemBase编号: 2399
• 分子式: C9H14N2O3S
• 平均质量: 230.28406
• 单一同位素质量: 230.07251332
• SMILES: C1(=O)N[C@@H]2[C@H](N1)[C@@H](SC2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
• InChIKey: AINAXQHKYSZESH-HAFWLYHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]butanoic acid
• IUPAC传统名: 4-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]butanoic acid
• 别名: 4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid

登记号

• PubChem SID: 46505704; 160965850
• PubChem CID: 446903

理论计算性质

JChem

• Acid pKa: 4.3274784
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3240147
• LogD (pH = 7.4): -3.0679634
• Log P: -0.12514502
• 摩尔折射率: 55.4499 cm^3
• 极化性: 21.884018 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: -2.02
• 溶解度: 2.22e+00 g/l

详细说明

DrugBank - DB02674

Drug information: experimental