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

• ChemBase编号: 206868
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCC=C)(C)C)ccc(c3OC)OC
• Canonical SMILES: C=CCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C18H22N2O4S/c1-6-9-19-15(21)14-18(2,3)25-17-10-7-8-11(23-4)13(24-5)12(10)16(22)20(14)17/h6-8,14,17H,1,9H2,2-5H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: VANOXWJOEJTDAY-XPCCGILXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262778
• PubChem CID: 16401708

理论计算性质

• Acid pKa: 13.038215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7492325
• LogD (pH = 7.4): 1.7492315
• Log P: 1.7492325
• 摩尔折射率: 97.2592 cm^3
• 极化性: 37.38054 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