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

• ChemBase编号: 207909
• 分子式: C14H15ClN2O2S
• 平均质量: 310.7991
• 单一同位素质量: 310.05427641
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(Cl)cc1)CSC2
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)CSC2
• InChI: InChI=1S/C14H15ClN2O2S/c15-11-3-1-10(2-4-11)5-6-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-4,12H,5-9H2/t12-/m0/s1
• InChIKey: ZJNHSQMLARNIRT-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263819
• PubChem CID: 7002898

理论计算性质

• Acid pKa: 17.857775
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3321222
• LogD (pH = 7.4): 1.3321222
• Log P: 1.3321222
• 摩尔折射率: 79.6189 cm^3
• 极化性: 30.993343 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 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