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

• ChemBase编号: 205793
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCOC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C18H24N2O5S/c1-18(2)14(15(21)19-8-9-23-3)20-16(22)12-10(17(20)26-18)6-7-11(24-4)13(12)25-5/h6-7,14,17H,8-9H2,1-5H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: FGRLZFFXDLDVAV-XPCCGILXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261703
• PubChem CID: 16401450

理论计算性质

• Acid pKa: 13.038682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97100717
• LogD (pH = 7.4): 0.9710062
• Log P: 0.97100717
• 摩尔折射率: 99.14 cm^3
• 极化性: 38.351925 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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