(3R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 207569
• 分子式: C23H24N2O6S
• 平均质量: 456.51146
• 单一同位素质量: 456.1355075
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1cc2c(OCO2)cc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC([C@H]1C(=O)NCc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C23H24N2O6S/c1-23(2)19(20(26)24-10-12-5-7-14-16(9-12)31-11-30-14)25-21(27)17-13(22(25)32-23)6-8-15(28-3)18(17)29-4/h5-9,19,22H,10-11H2,1-4H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: OLLDCLFDLZHGPH-LCQOSCCDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-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)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164263479
• PubChem CID: 16401871

理论计算性质

• Acid pKa: 13.02969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3656893
• LogD (pH = 7.4): 2.3656883
• Log P: 2.3656893
• 摩尔折射率: 118.476 cm^3
• 极化性: 46.026165 Å^3
• 极化表面积: 86.33 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