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

• ChemBase编号: 205724
• 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)NCCc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCCc1ccccc1)C(S2)(C)C
• InChI: InChI=1S/C21H22N2O2S/c1-21(2)17(18(24)22-13-12-14-8-4-3-5-9-14)23-19(25)15-10-6-7-11-16(15)20(23)26-21/h3-11,17,20H,12-13H2,1-2H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: PQQDAQMNWUZFLS-DIAVIDTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261634
• PubChem CID: 16401433

理论计算性质

• Acid pKa: 13.201356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3464594
• LogD (pH = 7.4): 3.346459
• Log P: 3.3464596
• 摩尔折射率: 104.5377 cm^3
• 极化性: 40.301464 Å^3
• 极化表面积: 49.41 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