(8aR)-7-cyclopentyl-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

• ChemBase编号: 209454
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 240.09324876
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)C1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c14-10-5-12(8-3-1-2-4-8)11(15)9-6-16-7-13(9)10/h8-9H,1-7H2/t9-/m0/s1
• InChIKey: ILUSXBBJRDUWCL-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (8aR)-7-cyclopentyl-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione
• IUPAC传统名: (8aR)-7-cyclopentyl-tetrahydro-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

登记号

• PubChem SID: 164265364
• PubChem CID: 7003158

理论计算性质

• Acid pKa: 17.829771
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06964512
• LogD (pH = 7.4): 0.06964512
• Log P: 0.06964512
• 摩尔折射率: 61.8597 cm^3
• 极化性: 24.331097 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds