(3R)-6,7-dimethoxy-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: 206911
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1ccc(cc1)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC([C@H]1C(=O)NCc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C23H26N2O4S/c1-13-6-8-14(9-7-13)12-24-20(26)19-23(2,3)30-22-15-10-11-16(28-4)18(29-5)17(15)21(27)25(19)22/h6-11,19,22H,12H2,1-5H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: SJPNLIGUORLXEH-LCQOSCCDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-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)-6,7-dimethoxy-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: 164262821
• PubChem CID: 16401720

理论计算性质

• Acid pKa: 13.039961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2558773
• LogD (pH = 7.4): 3.2558763
• Log P: 3.2558773
• 摩尔折射率: 117.7503 cm^3
• 极化性: 45.27217 Å^3
• 极化表面积: 67.87 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