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

• ChemBase编号: 206700
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: N12C(SC([C@H]2C(=O)NCc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCc1ccccc1)C(S2)(C)C
• InChI: InChI=1S/C20H20N2O2S/c1-20(2)16(17(23)21-12-13-8-4-3-5-9-13)22-18(24)14-10-6-7-11-15(14)19(22)25-20/h3-11,16,19H,12H2,1-2H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: CHHIACXOSMXAAC-VTBWFHPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262610
• PubChem CID: 16401666

理论计算性质

• Acid pKa: 13.198543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0577984
• LogD (pH = 7.4): 3.0577977
• Log P: 3.0577984
• 摩尔折射率: 99.7827 cm^3
• 极化性: 38.45749 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