(7aR)-6-(4-methoxyphenyl)-3,3-dimethyl-hexahydroimidazolidino[1,5-c][1,3]thiazole-5,7-dione

• ChemBase编号: 190232
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N12C(=O)N(C(=O)[C@@H]1CSC2(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(SC2)(C)C
• InChI: InChI=1S/C14H16N2O3S/c1-14(2)16-11(8-20-14)12(17)15(13(16)18)9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3/t11-/m0/s1
• InChIKey: AOBDKWCBWDLEKA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (7aR)-6-(4-methoxyphenyl)-3,3-dimethyl-hexahydroimidazolidino[1,5-c][1,3]thiazole-5,7-dione
• IUPAC传统名: (7aR)-6-(4-methoxyphenyl)-3,3-dimethyl-dihydroimidazolidino[1,5-c][1,3]thiazole-5,7-dione

登记号

• PubChem SID: 164246142
• PubChem CID: 905036

理论计算性质

• Acid pKa: 12.6347
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6065819
• LogD (pH = 7.4): 1.6065794
• Log P: 1.6065819
• 摩尔折射率: 76.8037 cm^3
• 极化性: 29.77787 Å^3
• 极化表面积: 49.85 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: Rare Derivatives of Natural Compounds