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

• ChemBase编号: 206540
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC(CCc1ccccc1)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C25H30N2O4S/c1-15(11-12-16-9-7-6-8-10-16)26-22(28)21-25(2,3)32-24-17-13-14-18(30-4)20(31-5)19(17)23(29)27(21)24/h6-10,13-15,21,24H,11-12H2,1-5H3,(H,26,28)/t15?,21-,24?/m1/s1
• InChIKey: ISSRXLYHJKAISM-KGNSGPCRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262450
• PubChem CID: 16401628

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 13.042049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8922606
• LogD (pH = 7.4): 3.8922596
• Log P: 3.8922608
• 摩尔折射率: 126.4839 cm^3
• 极化性: 49.028866 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds