(3R)-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: 206439
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: N12C(SC([C@H]2C(=O)NC(CCc2ccccc2)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O2S/c1-15(13-14-16-9-5-4-6-10-16)24-20(26)19-23(2,3)28-22-18-12-8-7-11-17(18)21(27)25(19)22/h4-12,15,19,22H,13-14H2,1-3H3,(H,24,26)/t15?,19-,22?/m1/s1
• InChIKey: YOWKGUXERKPEFS-JOXBDYEASA-N

名称和登记号

名称

• IUPAC标准名: (3R)-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)-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: 164262349
• PubChem CID: 16401606

理论计算性质

• Acid pKa: 13.2012615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.207603
• LogD (pH = 7.4): 4.2076025
• Log P: 4.2076035
• 摩尔折射率: 113.5575 cm^3
• 极化性: 43.98669 Å^3
• 极化表面积: 49.41 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