(3R)-N-benzyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 206952
• 分子式: C22H24N2O4S
• 平均质量: 412.50196
• 单一同位素质量: 412.14567826
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1ccccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccccc1)(C)C
• InChI: InChI=1S/C22H24N2O4S/c1-22(2)18(19(25)23-12-13-8-6-5-7-9-13)24-20(26)16-14(21(24)29-22)10-11-15(27-3)17(16)28-4/h5-11,18,21H,12H2,1-4H3,(H,23,25)/t18-,21?/m1/s1
• InChIKey: HPJWTSVODTZURB-ITUIMRKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-benzyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-benzyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164262862
• PubChem CID: 16401732

理论计算性质

• Acid pKa: 13.038801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7424557
• LogD (pH = 7.4): 2.7424548
• Log P: 2.7424557
• 摩尔折射率: 112.7091 cm^3
• 极化性: 43.510185 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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