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

• ChemBase编号: 204727
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCC(C)C)(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-11(2)9-10-21-17(23)16-20(3,4)27-19-12-7-8-13(25-5)15(26-6)14(12)18(24)22(16)19/h7-8,11,16,19H,9-10H2,1-6H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: UVYKGFATYAUURN-VTBWFHPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260637
• PubChem CID: 16401199

理论计算性质

• Acid pKa: 13.042586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6289008
• LogD (pH = 7.4): 2.6288998
• Log P: 2.6289008
• 摩尔折射率: 106.5187 cm^3
• 极化性: 41.29699 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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