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

• ChemBase编号: 206267
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: N12C(SC([C@H]2C(=O)NCc2cc3c(OCO3)cc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCc1ccc3c(c1)OCO3)C(S2)(C)C
• InChI: InChI=1S/C21H20N2O4S/c1-21(2)17(23-19(25)13-5-3-4-6-14(13)20(23)28-21)18(24)22-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,17,20H,10-11H2,1-2H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: LJYUTWNQDXLTBH-DIAVIDTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262177
• PubChem CID: 16401567

理论计算性质

• Acid pKa: 13.187834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6810317
• LogD (pH = 7.4): 2.681031
• Log P: 2.6810317
• 摩尔折射率: 105.5496 cm^3
• 极化性: 40.944946 Å^3
• 极化表面积: 67.87 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