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

• ChemBase编号: 209057
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-2-4-11(5-3-10)6-15-7-13(17)16-9-19-8-12(16)14(15)18/h2-5,12H,6-9H2,1H3/t12-/m0/s1
• InChIKey: JMGYKYNFVUYHQO-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264967
• PubChem CID: 7003101

理论计算性质

• Acid pKa: 17.817514
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95283777
• LogD (pH = 7.4): 0.95283777
• Log P: 0.95283777
• 摩尔折射率: 75.1003 cm^3
• 极化性: 29.01674 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