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

• ChemBase编号: 206548
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCC(C)C)(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-10(2)9-20-16(22)15-19(3,4)26-18-11-7-8-12(24-5)14(25-6)13(11)17(23)21(15)18/h7-8,10,15,18H,9H2,1-6H3,(H,20,22)/t15-,18?/m1/s1
• InChIKey: IXPGIVHKVYTNEZ-NNJIEVJOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262458
• PubChem CID: 16401631

理论计算性质

• Acid pKa: 13.041868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.262286
• LogD (pH = 7.4): 2.262285
• Log P: 2.262286
• 摩尔折射率: 101.8407 cm^3
• 极化性: 39.46136 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