(3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 206061
• 分子式: C24H35N3O4S
• 平均质量: 461.6174
• 单一同位素质量: 461.23482762
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CC(NC(C1)(C)C)(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CC(C)(C)NC(C1)(C)C)(C)C
• InChI: InChI=1S/C24H35N3O4S/c1-22(2)11-13(12-23(3,4)26-22)25-19(28)18-24(5,6)32-21-14-9-10-15(30-7)17(31-8)16(14)20(29)27(18)21/h9-10,13,18,21,26H,11-12H2,1-8H3,(H,25,28)/t18-,21?/m1/s1
• InChIKey: SYVGNPVBGMUUOZ-ITUIMRKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164261971
• PubChem CID: 16401512

理论计算性质

• Acid pKa: 13.043465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1762717
• LogD (pH = 7.4): -0.7398574
• Log P: 2.0560443
• 摩尔折射率: 126.3669 cm^3
• 极化性: 49.452152 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 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