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

• ChemBase编号: 210938
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc(OC)ccc1)CSC2
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)CSC2
• InChI: InChI=1S/C14H16N2O3S/c1-19-11-4-2-3-10(5-11)6-15-7-13(17)16-9-20-8-12(16)14(15)18/h2-5,12H,6-9H2,1H3/t12-/m0/s1
• InChIKey: NQYFMQBNVFCUAZ-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266848
• PubChem CID: 7003574

理论计算性质

• Acid pKa: 17.817501
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2817451
• LogD (pH = 7.4): 0.2817451
• Log P: 0.2817451
• 摩尔折射率: 76.5223 cm^3
• 极化性: 29.791904 Å^3
• 极化表面积: 49.85 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