(8aR)-7-[(2-chlorophenyl)methyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

• ChemBase编号: 208470
• 分子式: C13H13ClN2O2S
• 平均质量: 296.77252
• 单一同位素质量: 296.03862635
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1c(Cl)cccc1)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)Cc1ccccc1Cl
• InChI: InChI=1S/C13H13ClN2O2S/c14-10-4-2-1-3-9(10)5-15-6-12(17)16-8-19-7-11(16)13(15)18/h1-4,11H,5-8H2/t11-/m0/s1
• InChIKey: AUAKMQOFUSRRIR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (8aR)-7-[(2-chlorophenyl)methyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione
• IUPAC传统名: (8aR)-7-[(2-chlorophenyl)methyl]-tetrahydro-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

登记号

• PubChem SID: 164264380
• PubChem CID: 7003002

理论计算性质

• Acid pKa: 17.817036
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0434611
• LogD (pH = 7.4): 1.0434611
• Log P: 1.0434611
• 摩尔折射率: 74.8639 cm^3
• 极化性: 29.164444 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds