(3R)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 204803
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: N12C(SC([C@H]2C(=O)NCc2ccc(cc2)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H22N2O2S/c1-13-8-10-14(11-9-13)12-22-18(24)17-21(2,3)26-20-16-7-5-4-6-15(16)19(25)23(17)20/h4-11,17,20H,12H2,1-3H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: GIVOGTIXRXJOTD-DIAVIDTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260713
• PubChem CID: 16401216

理论计算性质

• Acid pKa: 13.199551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5712197
• LogD (pH = 7.4): 3.571219
• Log P: 3.5712197
• 摩尔折射率: 104.8239 cm^3
• 极化性: 40.221836 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 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